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IFLAB-ZINC02720606

 MMsINC code: MMs02001758
Type: Neutral
Formula: C20H17ClN4O3S
SMILES:   Clc1cc(NC(=O)CSC2=Nc3c([nH]c4c3cccc4)C(=O)N2C)c(OC)cc1
InChI:   InChI=1/C20H17ClN4O3S/c1-25-19(27)18-17(12-5-3-4-6-13(12)23-18)24-20(25)29-10-16(26)22-14-9-11(21)7-8-15(14)28-2/h3-9,23H,10H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=74.0086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.9 g/mol  logS: -6.35722  SlogP: 4.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194608  Sterimol/B1: 2.06503  Sterimol/B2: 2.82944  Sterimol/B3: 3.96948
  Sterimol/B4: 10.1972  Sterimol/L: 18.4365 
 
 Surface and Volume Properties
  Accessible surface: 679.765  Positive charged surface: 401.401  Negative charged surface: 272.825  Volume: 371.125
  Hydrophobic surface: 529.634  Hydrophilic surface: 150.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.