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CHEMDIV-ZINC00306998

 MMsINC code: MMs00849329
Type: Neutral
Formula: C12H19N3O2S
SMILES:   S1CCN=C1NC(=O)CNC(=O)C1CCCCC1
InChI:   InChI=1/C12H19N3O2S/c16-10(15-12-13-6-7-18-12)8-14-11(17)9-4-2-1-3-5-9/h9H,1-8H2,(H,14,17)(H,13,15,16)

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Potential Energy
Epot(MMFF94)=28.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.369 g/mol  logS: -3.46896  SlogP: 0.9019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275508  Sterimol/B1: 2.6827  Sterimol/B2: 3.18163  Sterimol/B3: 3.45885
  Sterimol/B4: 4.96149  Sterimol/L: 16.5846 
 
 Surface and Volume Properties
  Accessible surface: 500.711  Positive charged surface: 377.612  Negative charged surface: 123.099  Volume: 252.875
  Hydrophobic surface: 349.607  Hydrophilic surface: 151.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.