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CHEMDIV-ZINC03063534

 MMsINC code: MMs00909410
Type: Neutral
Formula: C30H34ClN3O4S
SMILES:   Clc1cc(ccc1)CN1c2cc(ccc2S(=O)(=O)c2c(cccc2)C1=O)C(=O)NCCCN(C
CC)CCC
InChI:   InChI=1/C30H34ClN3O4S/c1-3-16-33(17-4-2)18-8-15-32-29(35)23-13-14-28-26(20-23)34(21-22-9-7-10-24(31)19-22)30(36)25-11-5-6-12-27(25)39(28,37)38/h5-7,9-14,19-20H,3-4,8,15-18,21H2,1-2H3,(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.138 g/mol  logS: -7.37387  SlogP: 5.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470255  Sterimol/B1: 3.45021  Sterimol/B2: 3.85059  Sterimol/B3: 4.867
  Sterimol/B4: 9.921  Sterimol/L: 21.6849 
 
 Surface and Volume Properties
  Accessible surface: 883.339  Positive charged surface: 518.306  Negative charged surface: 365.033  Volume: 528.75
  Hydrophobic surface: 727.365  Hydrophilic surface: 155.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00909411
CHEMDIV-ZINC03063534