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ENAMINE-ZINC03255568

 MMsINC code: MMs01333297
Type: Neutral
Formula: C15H13ClN4OS
SMILES:   Clc1cc(NC(=S)Nc2cc3NC(=O)Nc3cc2)ccc1C
InChI:   InChI=1/C15H13ClN4OS/c1-8-2-3-9(6-11(8)16)17-15(22)18-10-4-5-12-13(7-10)20-14(21)19-12/h2-7H,1H3,(H2,17,18,22)(H2,19,20,21)

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Potential Energy
Epot(MMFF94)=120.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.815 g/mol  logS: -5.58512  SlogP: 4.41472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227018  Sterimol/B1: 2.71312  Sterimol/B2: 3.14028  Sterimol/B3: 3.30134
  Sterimol/B4: 5.85869  Sterimol/L: 16.2549 
 
 Surface and Volume Properties
  Accessible surface: 539.027  Positive charged surface: 289.847  Negative charged surface: 249.18  Volume: 285.125
  Hydrophobic surface: 338.422  Hydrophilic surface: 200.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.