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PUBCHEM-ZINC01997282

 MMsINC code: MMs02839998
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-/m0/s1

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Potential Energy
Epot(MMFF94)=27.7312 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: 0.03309  Sterimol/B1: 2.13253  Sterimol/B2: 2.5242  Sterimol/B3: 3.43999
  Sterimol/B4: 4.88008  Sterimol/L: 14.4415 
 
 Surface and Volume Properties
  Accessible surface: 412.761  Positive charged surface: 268.115  Negative charged surface: 144.645  Volume: 180.75
  Hydrophobic surface: 221.764  Hydrophilic surface: 190.997
 
 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


MMs02839999
PUBCHEM-ZINC01997282