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NCID-ZINC01603484

 MMsINC code: MMs02256151
Type: Ionized
Formula: C6H10NO5S-
SMILES:   S(C(O)(C(=O)[O-])C)CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C6H11NO5S/c1-6(12,5(10)11)13-2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.214 g/mol  logS: -0.9426  SlogP: -4.4616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16711  Sterimol/B1: 2.3062  Sterimol/B2: 2.34353  Sterimol/B3: 4.53882
  Sterimol/B4: 4.84062  Sterimol/L: 11.2066 
 
 Surface and Volume Properties
  Accessible surface: 361.003  Positive charged surface: 180.594  Negative charged surface: 180.409  Volume: 165.625
  Hydrophobic surface: 92.7195  Hydrophilic surface: 268.2835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02256150
NCID-ZINC01603484