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IBS-ZINC00529780

 MMsINC code: MMs01747328
Type: Neutral
Formula: C11H11ClN4O2S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(OC)=O)n1N
InChI:   InChI=1/C11H11ClN4O2S/c1-18-9(17)6-19-11-15-14-10(16(11)13)7-3-2-4-8(12)5-7/h2-5H,6,13H2,1H3

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Potential Energy
Epot(MMFF94)=63.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.754 g/mol  logS: -5.41457  SlogP: 1.5774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0081628  Sterimol/B1: 2.46422  Sterimol/B2: 2.50199  Sterimol/B3: 3.83969
  Sterimol/B4: 4.6299  Sterimol/L: 17.6289 
 
 Surface and Volume Properties
  Accessible surface: 506.746  Positive charged surface: 265.329  Negative charged surface: 241.417  Volume: 250.5
  Hydrophobic surface: 337.363  Hydrophilic surface: 169.383
 
 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.