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MAYBRIDGE-ZINC04377522

 MMsINC code: MMs02172773
Type: Ionized
Formula: C10H12NO3S-
SMILES:   s1cccc1CCNC(=O)CCC(=O)[O-]
InChI:   InChI=1/C10H13NO3S/c12-9(3-4-10(13)14)11-6-5-8-2-1-7-15-8/h1-2,7H,3-6H2,(H,11,12)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.1122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -1.41928  SlogP: -0.06313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325644  Sterimol/B1: 2.47805  Sterimol/B2: 2.7539  Sterimol/B3: 3.00194
  Sterimol/B4: 4.53648  Sterimol/L: 15.9189 
 
 Surface and Volume Properties
  Accessible surface: 446.74  Positive charged surface: 244.12  Negative charged surface: 202.62  Volume: 207.375
  Hydrophobic surface: 300.978  Hydrophilic surface: 145.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02172772
MAYBRIDGE-ZINC04377522