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OTAVA-ZINC01930643

 MMsINC code: MMs02568517
Type: Ionized
Formula: C21H16N3O2S-
SMILES:   s1cc(c2c1ncnc2Nc1cc(ccc1)C(=O)[O-])-c1ccc(cc1)CC
InChI:   InChI=1/C21H17N3O2S/c1-2-13-6-8-14(9-7-13)17-11-27-20-18(17)19(22-12-23-20)24-16-5-3-4-15(10-16)21(25)26/h3-12H,2H2,1H3,(H,25,26)(H,22,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -8.12962  SlogP: 4.02777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652538  Sterimol/B1: 3.64048  Sterimol/B2: 3.64889  Sterimol/B3: 6.81414
  Sterimol/B4: 8.22005  Sterimol/L: 14.3498 
 
 Surface and Volume Properties
  Accessible surface: 603.805  Positive charged surface: 325.388  Negative charged surface: 274.602  Volume: 349.25
  Hydrophobic surface: 433.011  Hydrophilic surface: 170.794
 
 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:


MMs02568516
OTAVA-ZINC01930643