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OTAVA-ZINC05550439

 MMsINC code: MMs02600186
Type: Ionized
Formula: C21H14ClN2O3S-
SMILES:   Clc1ccc(cc1)-c1c2c(sc1C)N=CN(Cc1cc(ccc1)C(=O)[O-])C2=O
InChI:   InChI=1/C21H15ClN2O3S/c1-12-17(14-5-7-16(22)8-6-14)18-19(28-12)23-11-24(20(18)25)10-13-3-2-4-15(9-13)21(26)27/h2-9,11H,10H2,1H3,(H,26,27)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.873 g/mol  logS: -7.41856  SlogP: 4.32262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109043  Sterimol/B1: 2.504  Sterimol/B2: 3.47256  Sterimol/B3: 5.65478
  Sterimol/B4: 8.43403  Sterimol/L: 15.7201 
 
 Surface and Volume Properties
  Accessible surface: 630.329  Positive charged surface: 282.387  Negative charged surface: 347.942  Volume: 359.125
  Hydrophobic surface: 476.776  Hydrophilic surface: 153.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02600185
OTAVA-ZINC05550439