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OTAVA-ZINC01050336

 MMsINC code: MMs02558880
Type: Ionized
Formula: C21H17N2O4S2-
SMILES:   S1\C(=C\c2ccccc2)\C(=S)N(CCCC(=O)Nc2cc(ccc2)C(=O)[O-])C1=O
InChI:   InChI=1/C21H18N2O4S2/c24-18(22-16-9-4-8-15(13-16)20(25)26)10-5-11-23-19(28)17(29-21(23)27)12-14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2,(H,22,24)(H,25,26)/p-1/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -6.54792  SlogP: 3.3061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572075  Sterimol/B1: 2.55323  Sterimol/B2: 2.74407  Sterimol/B3: 5.51321
  Sterimol/B4: 8.10995  Sterimol/L: 19.5606 
 
 Surface and Volume Properties
  Accessible surface: 693.569  Positive charged surface: 337.452  Negative charged surface: 356.118  Volume: 379.625
  Hydrophobic surface: 429.141  Hydrophilic surface: 264.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02558879
OTAVA-ZINC01050336