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IBS-ZINC02451423

 MMsINC code: MMs01868519
Type: Neutral
Formula: C21H18ClN3O2S
SMILES:   Clc1cc(NC(=O)CSc2nc(nc3c2oc2c3cccc2)CC)c(cc1)C
InChI:   InChI=1/C21H18ClN3O2S/c1-3-17-24-19-14-6-4-5-7-16(14)27-20(19)21(25-17)28-11-18(26)23-15-10-13(22)9-8-12(15)2/h4-10H,3,11H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=79.2869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.913 g/mol  logS: -7.96646  SlogP: 5.63099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229282  Sterimol/B1: 2.44214  Sterimol/B2: 2.56376  Sterimol/B3: 4.55789
  Sterimol/B4: 9.90346  Sterimol/L: 19.7347 
 
 Surface and Volume Properties
  Accessible surface: 695.23  Positive charged surface: 377.217  Negative charged surface: 312.318  Volume: 371.375
  Hydrophobic surface: 561.25  Hydrophilic surface: 133.98
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.