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NCID-ZINC05663174

 MMsINC code: MMs02484118
Type: Neutral
Formula: C7H12N2O3S
SMILES:   S(=O)(CC1NC(=O)NC1=O)CCC
InChI:   InChI=1/C7H12N2O3S/c1-2-3-13(12)4-5-6(10)9-7(11)8-5/h5H,2-4H2,1H3,(H2,8,9,10,11)/t5-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=-7.93758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.25 g/mol  logS: -0.93011  SlogP: -0.6469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071468  Sterimol/B1: 2.54923  Sterimol/B2: 3.80998  Sterimol/B3: 3.98449
  Sterimol/B4: 4.26897  Sterimol/L: 13.1065 
 
 Surface and Volume Properties
  Accessible surface: 398.484  Positive charged surface: 261.674  Negative charged surface: 136.81  Volume: 176.625
  Hydrophobic surface: 185.325  Hydrophilic surface: 213.159
 
 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.