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PUBCHEM-ZINC00005723

 MMsINC code: MMs02626117
Type: Neutral
Formula: C12H13N3S2
SMILES:   s1ccnc1NC(=S)NCCc1ccccc1
InChI:   InChI=1/C12H13N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=101.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.389 g/mol  logS: -3.94557  SlogP: 2.67217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527561  Sterimol/B1: 2.87736  Sterimol/B2: 3.57248  Sterimol/B3: 3.75763
  Sterimol/B4: 4.33962  Sterimol/L: 16.8122 
 
 Surface and Volume Properties
  Accessible surface: 489.015  Positive charged surface: 281.131  Negative charged surface: 207.884  Volume: 242.875
  Hydrophobic surface: 367.812  Hydrophilic surface: 121.203
 
 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.