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NCID-ZINC05663188

 MMsINC code: MMs02484127
Type: Neutral
Formula: C7H12N2O3S
SMILES:   S(=O)(CC1NC(=O)NC1=O)C(C)C
InChI:   InChI=1/C7H12N2O3S/c1-4(2)13(12)3-5-6(10)9-7(11)8-5/h4-5H,3H2,1-2H3,(H2,8,9,10,11)/t5-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.35652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.25 g/mol  logS: -1.05555  SlogP: -0.6485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145744  Sterimol/B1: 2.89514  Sterimol/B2: 3.69633  Sterimol/B3: 3.80263
  Sterimol/B4: 4.09852  Sterimol/L: 11.7891 
 
 Surface and Volume Properties
  Accessible surface: 382.553  Positive charged surface: 234.91  Negative charged surface: 147.643  Volume: 174.75
  Hydrophobic surface: 154.225  Hydrophilic surface: 228.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.