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CHEMSTAR-ZINC04507818

 MMsINC code: MMs01113530
Type: Neutral
Formula: C12H13N3S2
SMILES:   s1c(cnc1NC(=S)NCc1ccccc1)C
InChI:   InChI=1/C12H13N3S2/c1-9-7-14-12(17-9)15-11(16)13-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=50.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.389 g/mol  logS: -4.19749  SlogP: 3.20452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471792  Sterimol/B1: 3.29133  Sterimol/B2: 3.62004  Sterimol/B3: 3.64972
  Sterimol/B4: 4.7051  Sterimol/L: 16.9067 
 
 Surface and Volume Properties
  Accessible surface: 495.492  Positive charged surface: 286.876  Negative charged surface: 208.617  Volume: 245.875
  Hydrophobic surface: 384.879  Hydrophilic surface: 110.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.