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NANOSIN-ZINC01514594

 MMsINC code: MMs02198271
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-/m1/s1

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Potential Energy
Epot(MMFF94)=65.8262 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: 0.28689  Sterimol/B1: 2.40247  Sterimol/B2: 3.56766  Sterimol/B3: 4.05128
  Sterimol/B4: 8.74587  Sterimol/L: 13.4031 
 
 Surface and Volume Properties
  Accessible surface: 496.236  Positive charged surface: 216.838  Negative charged surface: 248.481  Volume: 264.5
  Hydrophobic surface: 419.61  Hydrophilic surface: 76.626
 
 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.