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PUBCHEM-ZINC05829473

 MMsINC code: MMs03404593
Type: Ionized
Formula: C7H10NO4S2-
SMILES:   SCC(=O)C(NC(=O)CS)CC(=O)[O-]
InChI:   InChI=1/C7H11NO4S2/c9-5(2-13)4(1-7(11)12)8-6(10)3-14/h4,13-14H,1-3H2,(H,8,10)(H,11,12)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=21.0128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.292 g/mol  logS: -2.20959  SlogP: -1.9601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102622  Sterimol/B1: 3.3766  Sterimol/B2: 3.55814  Sterimol/B3: 3.73829
  Sterimol/B4: 6.12992  Sterimol/L: 12.3416 
 
 Surface and Volume Properties
  Accessible surface: 420.957  Positive charged surface: 196.15  Negative charged surface: 224.807  Volume: 192.125
  Hydrophobic surface: 166.635  Hydrophilic surface: 254.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03404592
PUBCHEM-ZINC05829473