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OAKWOOD-ZINC02524702

 MMsINC code: MMs02544276
Type: Neutral
Formula: C7H11NO3S
SMILES:   S(CCC(N=C=O)C(OC)=O)C
InChI:   InChI=1/C7H11NO3S/c1-11-7(10)6(8-5-9)3-4-12-2/h6H,3-4H2,1-2H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=30.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.235 g/mol  logS: -1.09315  SlogP: 0.6169  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0546322  Sterimol/B1: 2.38231  Sterimol/B2: 2.63397  Sterimol/B3: 3.2308
  Sterimol/B4: 6.6196  Sterimol/L: 12.9133 
 
 Surface and Volume Properties
  Accessible surface: 407.975  Positive charged surface: 259.662  Negative charged surface: 148.313  Volume: 175.5
  Hydrophobic surface: 243.935  Hydrophilic surface: 164.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.