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MAYBRIDGE-ZINC00119314

 MMsINC code: MMs02134940
Type: Ionized
Formula: C14H12NO5S2-
SMILES:   s1c(cc(NC(=O)CCC(=O)[O-])c1C(OC)=O)-c1sccc1
InChI:   InChI=1/C14H13NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.384 g/mol  logS: -3.81323  SlogP: 1.7318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127398  Sterimol/B1: 2.24629  Sterimol/B2: 2.53774  Sterimol/B3: 2.71655
  Sterimol/B4: 10.484  Sterimol/L: 16.7301 
 
 Surface and Volume Properties
  Accessible surface: 559.976  Positive charged surface: 288.008  Negative charged surface: 271.969  Volume: 285.5
  Hydrophobic surface: 393.758  Hydrophilic surface: 166.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02134939
MAYBRIDGE-ZINC00119314