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NCID-ZINC05440960

 MMsINC code: MMs02463408
Type: Neutral
Formula: C12H15N5S3
SMILES:   S(Cc1ccccc1)C(=S)N\N=C/C(=N/NC(=S)N)/C
InChI:   InChI=1/C12H15N5S3/c1-9(15-16-11(13)18)7-14-17-12(19)20-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,19)(H3,13,16,18)/b14-7-,15-9-

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Potential Energy
Epot(MMFF94)=105.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.485 g/mol  logS: -5.39016  SlogP: 2.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038659  Sterimol/B1: 3.20582  Sterimol/B2: 3.5876  Sterimol/B3: 4.08586
  Sterimol/B4: 7.17398  Sterimol/L: 18.6375 
 
 Surface and Volume Properties
  Accessible surface: 586.818  Positive charged surface: 288.726  Negative charged surface: 298.092  Volume: 290.5
  Hydrophobic surface: 280.446  Hydrophilic surface: 306.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.