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CHEMDIV-ZINC04801049

 MMsINC code: MMs00957944
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCCn1c2c(cc1C)cccc2
InChI:   InChI=1/C23H27N3O3S/c1-18-17-20-7-3-4-8-22(20)26(18)16-13-24-23(27)19-9-11-21(12-10-19)30(28,29)25-14-5-2-6-15-25/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.49036  SlogP: 3.82072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435005  Sterimol/B1: 1.99668  Sterimol/B2: 3.00372  Sterimol/B3: 5.0941
  Sterimol/B4: 8.45894  Sterimol/L: 20.9631 
 
 Surface and Volume Properties
  Accessible surface: 711.63  Positive charged surface: 428.908  Negative charged surface: 277.157  Volume: 407.75
  Hydrophobic surface: 611.877  Hydrophilic surface: 99.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.