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OTAVA-ZINC01965150

 MMsINC code: MMs02573841
Type: Ionized
Formula: C13H10NO3S-
SMILES:   s1c(cc(C(=O)[O-])c1NC(=O)C)-c1ccccc1
InChI:   InChI=1/C13H11NO3S/c1-8(15)14-12-10(13(16)17)7-11(18-12)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -4.18437  SlogP: 1.737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314578  Sterimol/B1: 2.5415  Sterimol/B2: 2.88699  Sterimol/B3: 3.05722
  Sterimol/B4: 6.82484  Sterimol/L: 14.5431 
 
 Surface and Volume Properties
  Accessible surface: 463.323  Positive charged surface: 222.657  Negative charged surface: 240.666  Volume: 230.25
  Hydrophobic surface: 331.131  Hydrophilic surface: 132.192
 
 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:


MMs02573840
OTAVA-ZINC01965150