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IBS-ZINC02197780

 MMsINC code: MMs01799443
Type: Tautomer
Formula: C16H13ClN6O2S
SMILES:   Clc1ccccc1N\N=C(/Sc1nnnn1-c1ccccc1)\C(OC)=O
InChI:   InChI=1/C16H13ClN6O2S/c1-25-15(24)14(19-18-13-10-6-5-9-12(13)17)26-16-20-21-22-23(16)11-7-3-2-4-8-11/h2-10,18H,1H3/b19-14+

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Potential Energy
Epot(MMFF94)=150.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.839 g/mol  logS: -5.82216  SlogP: 3.0064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170091  Sterimol/B1: 2.08574  Sterimol/B2: 2.77397  Sterimol/B3: 2.80297
  Sterimol/B4: 9.64897  Sterimol/L: 17.1246 
 
 Surface and Volume Properties
  Accessible surface: 598.957  Positive charged surface: 283.474  Negative charged surface: 289.15  Volume: 327.5
  Hydrophobic surface: 503.706  Hydrophilic surface: 95.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01799442
IBS-ZINC02197780