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CHEMDIV-ZINC06749473

 MMsINC code: MMs01012182
Type: Neutral
Formula: C19H17ClN4O2S
SMILES:   Clc1ccc(cc1)CCNC(=O)CN1N=Cn2c(cc3sc(cc23)C)C1=O
InChI:   InChI=1/C19H17ClN4O2S/c1-12-8-15-17(27-12)9-16-19(26)24(22-11-23(15)16)10-18(25)21-7-6-13-2-4-14(20)5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=83.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.89 g/mol  logS: -5.07314  SlogP: 3.27069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528203  Sterimol/B1: 3.27272  Sterimol/B2: 3.77513  Sterimol/B3: 4.371
  Sterimol/B4: 6.26922  Sterimol/L: 21.7663 
 
 Surface and Volume Properties
  Accessible surface: 670.402  Positive charged surface: 347.603  Negative charged surface: 322.799  Volume: 353.5
  Hydrophobic surface: 539.124  Hydrophilic surface: 131.278
 
 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.