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MAYBRIDGE-ZINC01040801

 MMsINC code: MMs02153949
Type: Neutral
Formula: C15H17ClF3N3S
SMILES:   Clc1ccc(cc1NC(=S)NN=C1CCCCCC1)C(F)(F)F
InChI:   InChI=1/C15H17ClF3N3S/c16-12-8-7-10(15(17,18)19)9-13(12)20-14(23)22-21-11-5-3-1-2-4-6-11/h7-9H,1-6H2,(H2,20,22,23)

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Potential Energy
Epot(MMFF94)=115.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.835 g/mol  logS: -6.1388  SlogP: 5.6669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420145  Sterimol/B1: 2.97872  Sterimol/B2: 3.95093  Sterimol/B3: 4.2602
  Sterimol/B4: 5.22674  Sterimol/L: 16.6665 
 
 Surface and Volume Properties
  Accessible surface: 566.192  Positive charged surface: 259.517  Negative charged surface: 306.675  Volume: 302.25
  Hydrophobic surface: 384.871  Hydrophilic surface: 181.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.