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CHEMDIV-ZINC04904416

 MMsINC code: MMs00962755
Type: Neutral
Formula: C18H21ClN2O3S2
SMILES:   Clc1ccc(cc1)CCNC(=O)C1CCCN(S(=O)(=O)c2sccc2)C1
InChI:   InChI=1/C18H21ClN2O3S2/c19-16-7-5-14(6-8-16)9-10-20-18(22)15-3-1-11-21(13-15)26(23,24)17-4-2-12-25-17/h2,4-8,12,15H,1,3,9-11,13H2,(H,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.962 g/mol  logS: -4.30854  SlogP: 3.16107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649509  Sterimol/B1: 2.48399  Sterimol/B2: 3.28  Sterimol/B3: 4.89395
  Sterimol/B4: 7.9179  Sterimol/L: 19.3427 
 
 Surface and Volume Properties
  Accessible surface: 653.554  Positive charged surface: 331.844  Negative charged surface: 321.71  Volume: 358.25
  Hydrophobic surface: 555.652  Hydrophilic surface: 97.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.