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PUBCHEM-ZINC06693641

 MMsINC code: MMs03841464
Type: Neutral
Formula: C8H12N2O2S
SMILES:   S=C1NC(=O)CC(=O)N1CCCC
InChI:   InChI=1/C8H12N2O2S/c1-2-3-4-10-7(12)5-6(11)9-8(10)13/h2-5H2,1H3,(H,9,11,13)

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Potential Energy
Epot(MMFF94)=-6.39908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -2.6012  SlogP: 0.4199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969434  Sterimol/B1: 2.1311  Sterimol/B2: 3.86641  Sterimol/B3: 3.93599
  Sterimol/B4: 5.04234  Sterimol/L: 12.7753 
 
 Surface and Volume Properties
  Accessible surface: 384.881  Positive charged surface: 225.753  Negative charged surface: 159.128  Volume: 183.625
  Hydrophobic surface: 191.095  Hydrophilic surface: 193.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.