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CHEMDIV-ZINC06804706

 MMsINC code: MMs01031895
Type: Neutral
Formula: C16H17ClN2O2S
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NC(CCc1occc1)C
InChI:   InChI=1/C16H17ClN2O2S/c1-10(5-6-11-4-3-7-21-11)18-16(20)13-8-14-12(19(13)2)9-15(17)22-14/h3-4,7-10H,5-6H2,1-2H3,(H,18,20)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.843 g/mol  logS: -4.64586  SlogP: 4.59647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065404  Sterimol/B1: 2.15061  Sterimol/B2: 2.49107  Sterimol/B3: 5.00587
  Sterimol/B4: 8.25905  Sterimol/L: 17.8106 
 
 Surface and Volume Properties
  Accessible surface: 584.13  Positive charged surface: 294.674  Negative charged surface: 289.456  Volume: 304.375
  Hydrophobic surface: 520.778  Hydrophilic surface: 63.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.