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NIH-ZINC02959787

 MMsINC code: MMs02525166
Type: Neutral
Formula: C12H15N3O2S
SMILES:   S=C1Nc2ncccc2C(=O)N1CCCOCC
InChI:   InChI=1/C12H15N3O2S/c1-2-17-8-4-7-15-11(16)9-5-3-6-13-10(9)14-12(15)18/h3,5-6H,2,4,7-8H2,1H3,(H,13,14,18)

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Potential Energy
Epot(MMFF94)=18.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -2.79161  SlogP: 1.6608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556256  Sterimol/B1: 2.31535  Sterimol/B2: 3.24286  Sterimol/B3: 4.6469
  Sterimol/B4: 6.18927  Sterimol/L: 16.5388 
 
 Surface and Volume Properties
  Accessible surface: 491.072  Positive charged surface: 329.208  Negative charged surface: 161.864  Volume: 243.5
  Hydrophobic surface: 317.885  Hydrophilic surface: 173.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.