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IFLAB-ZINC01268629

 MMsINC code: MMs01983992
Type: Neutral
Formula: C20H17ClN4O2S
SMILES:   Clc1ccccc1Cn1c2c(nc1Sc1ccc(cc1)C)N(C)C(=O)NC2=O
InChI:   InChI=1/C20H17ClN4O2S/c1-12-7-9-14(10-8-12)28-20-22-17-16(18(26)23-19(27)24(17)2)25(20)11-13-5-3-4-6-15(13)21/h3-10H,11H2,1-2H3,(H,23,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.901 g/mol  logS: -7.21743  SlogP: 4.61042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119062  Sterimol/B1: 2.99939  Sterimol/B2: 4.86994  Sterimol/B3: 5.09897
  Sterimol/B4: 7.68895  Sterimol/L: 15.2726 
 
 Surface and Volume Properties
  Accessible surface: 619.57  Positive charged surface: 363.212  Negative charged surface: 256.358  Volume: 363.375
  Hydrophobic surface: 485.333  Hydrophilic surface: 134.237
 
 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.