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PUBCHEM-ZINC05501703

 MMsINC code: MMs03289051
Type: Neutral
Formula: C5H11ClN2O4S
SMILES:   ClCCNS(=O)(=O)CC(N)C(O)=O
InChI:   InChI=1/C5H11ClN2O4S/c6-1-2-8-13(11,12)3-4(7)5(9)10/h4,8H,1-3,7H2,(H,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=4.81406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.672 g/mol  logS: 0.14852  SlogP: -1.4435  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136469  Sterimol/B1: 3.2722  Sterimol/B2: 3.27828  Sterimol/B3: 4.08031
  Sterimol/B4: 4.28537  Sterimol/L: 12.2976 
 
 Surface and Volume Properties
  Accessible surface: 399.469  Positive charged surface: 207.84  Negative charged surface: 191.629  Volume: 177.75
  Hydrophobic surface: 109.957  Hydrophilic surface: 289.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03289052
PUBCHEM-ZINC05501703