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VITASM-ZINC04548135

 MMsINC code: MMs03952475
Type: Neutral
Formula: C13H8N4OS3
SMILES:   S1C(C2=C(N=C1S)N1N=CSC1=NC2=O)c1ccccc1
InChI:   InChI=1/C13H8N4OS3/c18-11-8-9(7-4-2-1-3-5-7)21-13(19)15-10(8)17-12(16-11)20-6-14-17/h1-6,9H,(H,15,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=60.1668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.432 g/mol  logS: -6.45133  SlogP: 2.9557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922578  Sterimol/B1: 3.36697  Sterimol/B2: 3.92906  Sterimol/B3: 4.57579
  Sterimol/B4: 6.96541  Sterimol/L: 14.2554 
 
 Surface and Volume Properties
  Accessible surface: 495.074  Positive charged surface: 229.721  Negative charged surface: 265.353  Volume: 267.375
  Hydrophobic surface: 231.036  Hydrophilic surface: 264.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.