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PUBCHEM-ZINC05849829

 MMsINC code: MMs03416091
Type: Neutral
Formula: C10H14N2O2S
SMILES:   SC12N(CCC1)C(=O)C1N(CCC1)C2=O
InChI:   InChI=1/C10H14N2O2S/c13-8-7-3-1-5-11(7)9(14)10(15)4-2-6-12(8)10/h7,15H,1-6H2/t7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=82.4333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -2.02172  SlogP: 0.2395  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17373  Sterimol/B1: 3.18109  Sterimol/B2: 4.15773  Sterimol/B3: 4.45452
  Sterimol/B4: 4.67702  Sterimol/L: 11.0132 
 
 Surface and Volume Properties
  Accessible surface: 400.881  Positive charged surface: 274.164  Negative charged surface: 126.718  Volume: 204.25
  Hydrophobic surface: 298.681  Hydrophilic surface: 102.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.