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CHEMDIV-ZINC04035453

 MMsINC code: MMs00923738
Type: Neutral
Formula: C16H13ClN6OS
SMILES:   Clc1ccc(NC(=O)C=2C(n3nnnc3NC=2C)c2sccc2)cc1
InChI:   InChI=1/C16H13ClN6OS/c1-9-13(15(24)19-11-6-4-10(17)5-7-11)14(12-3-2-8-25-12)23-16(18-9)20-21-22-23/h2-8,14H,1H3,(H,19,24)(H,18,20,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=73.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.84 g/mol  logS: -4.67012  SlogP: 3.4111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109133  Sterimol/B1: 2.11435  Sterimol/B2: 2.2946  Sterimol/B3: 5.42485
  Sterimol/B4: 8.71272  Sterimol/L: 15.5989 
 
 Surface and Volume Properties
  Accessible surface: 571.924  Positive charged surface: 235.738  Negative charged surface: 302.302  Volume: 315.875
  Hydrophobic surface: 460.952  Hydrophilic surface: 110.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.