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IFLAB-ZINC04164333

 MMsINC code: MMs02023647
Type: Neutral
Formula: C15H13ClN4O2S
SMILES:   Clc1ccc(cc1)-c1n2N=C(SC(C(OC)=O)C)C=Cc2nn1
InChI:   InChI=1/C15H13ClN4O2S/c1-9(15(21)22-2)23-13-8-7-12-17-18-14(20(12)19-13)10-3-5-11(16)6-4-10/h3-9H,1-2H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=71.4114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.814 g/mol  logS: -6.07864  SlogP: 3.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414227  Sterimol/B1: 2.34098  Sterimol/B2: 3.94961  Sterimol/B3: 6.56647
  Sterimol/B4: 7.17803  Sterimol/L: 13.8613 
 
 Surface and Volume Properties
  Accessible surface: 552.726  Positive charged surface: 272.058  Negative charged surface: 280.668  Volume: 299.75
  Hydrophobic surface: 418.172  Hydrophilic surface: 134.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.