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CHEMBRIDGE-ZINC01772529

 MMsINC code: MMs00696162
Type: Neutral
Formula: C20H20ClN3O2S
SMILES:   Clc1ccc(cc1)Cc1sc(nn1)NC(=O)CCCOc1ccccc1C
InChI:   InChI=1/C20H20ClN3O2S/c1-14-5-2-3-6-17(14)26-12-4-7-18(25)22-20-24-23-19(27-20)13-15-8-10-16(21)11-9-15/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,22,24,25)

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Potential Energy
Epot(MMFF94)=73.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.918 g/mol  logS: -5.9831  SlogP: 4.88839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035869  Sterimol/B1: 2.08064  Sterimol/B2: 3.58395  Sterimol/B3: 5.77431
  Sterimol/B4: 6.51192  Sterimol/L: 22.1897 
 
 Surface and Volume Properties
  Accessible surface: 702.301  Positive charged surface: 382.05  Negative charged surface: 320.251  Volume: 367.25
  Hydrophobic surface: 612.153  Hydrophilic surface: 90.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.