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PUBCHEM-ZINC01997283

 MMsINC code: MMs02840000
Type: Neutral
Formula: C7H14N2O2S
SMILES:   S(C(=O)C)CCNC(=O)C(N)C
InChI:   InChI=1/C7H14N2O2S/c1-5(8)7(11)9-3-4-12-6(2)10/h5H,3-4,8H2,1-2H3,(H,9,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=27.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.267 g/mol  logS: -1.16823  SlogP: -0.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322245  Sterimol/B1: 2.10184  Sterimol/B2: 2.55678  Sterimol/B3: 3.31828
  Sterimol/B4: 4.89507  Sterimol/L: 14.4549 
 
 Surface and Volume Properties
  Accessible surface: 417.158  Positive charged surface: 273.641  Negative charged surface: 143.517  Volume: 180.875
  Hydrophobic surface: 223.702  Hydrophilic surface: 193.456
 
 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


MMs02840001
PUBCHEM-ZINC01997283