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PUBCHEM-ZINC03647396

 MMsINC code: MMs03033168
Type: Ionized
Formula: C7H12NO4S-
SMILES:   S(C(CC)C(=O)[O-])CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C7H13NO4S/c1-2-5(7(11)12)13-3-4(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/p-1/t4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.242 g/mol  logS: -1.29095  SlogP: -3.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937353  Sterimol/B1: 2.12337  Sterimol/B2: 2.58393  Sterimol/B3: 3.40507
  Sterimol/B4: 6.22411  Sterimol/L: 11.2312 
 
 Surface and Volume Properties
  Accessible surface: 391.575  Positive charged surface: 221.523  Negative charged surface: 170.052  Volume: 179.125
  Hydrophobic surface: 138.465  Hydrophilic surface: 253.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03033167
PUBCHEM-ZINC03647396