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PUBCHEM-ZINC05419887

 MMsINC code: MMs03263518
Type: Ionized
Formula: C7H10NO4S-
SMILES:   SCC(N(C(=O)C)C(=O)C)C(=O)[O-]
InChI:   InChI=1/C7H11NO4S/c1-4(9)8(5(2)10)6(3-13)7(11)12/h6,13H,3H2,1-2H3,(H,11,12)/p-1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -1.3039  SlogP: -1.5703  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.425163  Sterimol/B1: 2.44676  Sterimol/B2: 4.2894  Sterimol/B3: 4.53118
  Sterimol/B4: 6.13513  Sterimol/L: 8.98968 
 
 Surface and Volume Properties
  Accessible surface: 369.147  Positive charged surface: 180.204  Negative charged surface: 188.943  Volume: 175.125
  Hydrophobic surface: 198.874  Hydrophilic surface: 170.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03263517
PUBCHEM-ZINC05419887