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CHEMDIV-ZINC05036199

 MMsINC code: MMs00982080
Type: Neutral
Formula: C18H18ClN3O2S
SMILES:   Clc1ccc(cc1)CCNC(=O)CN1Sc2nc(cc(c2C1=O)C)C
InChI:   InChI=1/C18H18ClN3O2S/c1-11-9-12(2)21-17-16(11)18(24)22(25-17)10-15(23)20-8-7-13-3-5-14(19)6-4-13/h3-6,9H,7-8,10H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.88 g/mol  logS: -5.28384  SlogP: 3.17361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695202  Sterimol/B1: 1.969  Sterimol/B2: 4.21217  Sterimol/B3: 4.95995
  Sterimol/B4: 6.78398  Sterimol/L: 20.2712 
 
 Surface and Volume Properties
  Accessible surface: 648.818  Positive charged surface: 350.894  Negative charged surface: 297.925  Volume: 337.75
  Hydrophobic surface: 550.492  Hydrophilic surface: 98.326
 
 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.