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NANOSIN-ZINC01514593

 MMsINC code: MMs02198270
Type: Neutral
Formula: C14H11ClN4S
SMILES:   Clc1ccc(cc1)C(Nc1snnn1)c1ccccc1
InChI:   InChI=1/C14H11ClN4S/c15-12-8-6-11(7-9-12)13(10-4-2-1-3-5-10)16-14-17-18-19-20-14/h1-9,13H,(H,16,17,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=65.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.789 g/mol  logS: -4.74172  SlogP: 3.8835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284811  Sterimol/B1: 2.40486  Sterimol/B2: 3.56761  Sterimol/B3: 4.04031
  Sterimol/B4: 8.85096  Sterimol/L: 13.4107 
 
 Surface and Volume Properties
  Accessible surface: 497.667  Positive charged surface: 217.172  Negative charged surface: 249.615  Volume: 264.125
  Hydrophobic surface: 421.952  Hydrophilic surface: 75.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.