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ASINEX-ZINC00535129

 MMsINC code: MMs00138474
Type: Neutral
Formula: C14H10N4O2S2
SMILES:   s1ccnc1NC(=O)c1cc(ccc1)C(=O)Nc1sccn1
InChI:   InChI=1/C14H10N4O2S2/c19-11(17-13-15-4-6-21-13)9-2-1-3-10(8-9)12(20)18-14-16-5-7-22-14/h1-8H,(H,15,17,19)(H,16,18,20)

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Potential Energy
Epot(MMFF94)=66.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.392 g/mol  logS: -4.2676  SlogP: 3.1042  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.84911e-07  Sterimol/B1: 2.19056  Sterimol/B2: 2.19343  Sterimol/B3: 2.56518
  Sterimol/B4: 6.71756  Sterimol/L: 19.1522 
 
 Surface and Volume Properties
  Accessible surface: 537.97  Positive charged surface: 283.592  Negative charged surface: 254.378  Volume: 278.875
  Hydrophobic surface: 400.243  Hydrophilic surface: 137.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.