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CHEMDIV-ZINC03039949

 MMsINC code: MMs00906812
Type: Neutral
Formula: C21H21ClN2OS
SMILES:   Clc1cc(Sc2nc3c(cccc3)c(c2)C(=O)NCCC(C)C)ccc1
InChI:   InChI=1/C21H21ClN2OS/c1-14(2)10-11-23-21(25)18-13-20(24-19-9-4-3-8-17(18)19)26-16-7-5-6-15(22)12-16/h3-9,12-14H,10-11H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=66.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.931 g/mol  logS: -7.56978  SlogP: 5.8153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038033  Sterimol/B1: 3.80429  Sterimol/B2: 4.49658  Sterimol/B3: 4.72077
  Sterimol/B4: 6.55869  Sterimol/L: 18.8931 
 
 Surface and Volume Properties
  Accessible surface: 668.162  Positive charged surface: 357.991  Negative charged surface: 303.632  Volume: 365.75
  Hydrophobic surface: 544.977  Hydrophilic surface: 123.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.