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ENAMINE-ZINC04218847

 MMsINC code: MMs01535897
Type: Ionized
Formula: C10H10NO4S-
SMILES:   S1CC(N(C(=O)C)C1c1occc1)C(=O)[O-]
InChI:   InChI=1/C10H11NO4S/c1-6(12)11-7(10(13)14)5-16-9(11)8-3-2-4-15-8/h2-4,7,9H,5H2,1H3,(H,13,14)/p-1/t7-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -2.46169  SlogP: 0.0875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200507  Sterimol/B1: 2.57413  Sterimol/B2: 3.15983  Sterimol/B3: 4.20272
  Sterimol/B4: 6.60697  Sterimol/L: 12.089 
 
 Surface and Volume Properties
  Accessible surface: 409.909  Positive charged surface: 188.138  Negative charged surface: 221.772  Volume: 205
  Hydrophobic surface: 264.309  Hydrophilic surface: 145.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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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MMs01535896
ENAMINE-ZINC04218847