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CHEMDIV-ZINC02937384

 MMsINC code: MMs00894052
Type: Neutral
Formula: C19H19ClN4O3S
SMILES:   Clc1cc(NC(=O)c2sc3N=CN(CC(=O)NCCC)C(=O)c3c2C)ccc1
InChI:   InChI=1/C19H19ClN4O3S/c1-3-7-21-14(25)9-24-10-22-18-15(19(24)27)11(2)16(28-18)17(26)23-13-6-4-5-12(20)8-13/h4-6,8,10H,3,7,9H2,1-2H3,(H,21,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=62.0547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.905 g/mol  logS: -5.66597  SlogP: 3.60402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420857  Sterimol/B1: 2.38259  Sterimol/B2: 2.9492  Sterimol/B3: 5.28396
  Sterimol/B4: 6.15604  Sterimol/L: 22.1707 
 
 Surface and Volume Properties
  Accessible surface: 683.245  Positive charged surface: 383.306  Negative charged surface: 299.939  Volume: 364.25
  Hydrophobic surface: 521.01  Hydrophilic surface: 162.235
 
 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.