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NCID-ZINC05663183

 MMsINC code: MMs02484124
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+/m1/s1

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Potential Energy
Epot(MMFF94)=-3.26835 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: 0.0642008  Sterimol/B1: 2.82038  Sterimol/B2: 3.02005  Sterimol/B3: 3.15703
  Sterimol/B4: 4.9898  Sterimol/L: 11.8226 
 
 Surface and Volume Properties
  Accessible surface: 379.682  Positive charged surface: 239.941  Negative charged surface: 139.741  Volume: 174.875
  Hydrophobic surface: 162.665  Hydrophilic surface: 217.017
 
 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.