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PUBCHEM-ZINC01185383

 MMsINC code: MMs02784595
Type: Neutral
Formula: C21H19N3O2S2
SMILES:   S1\C(=C\C(=C\c2ccccc2)\C)\C(=O)N(CCC(=O)Nc2ncccc2)C1=S
InChI:   InChI=1/C21H19N3O2S2/c1-15(13-16-7-3-2-4-8-16)14-17-20(26)24(21(27)28-17)12-10-19(25)23-18-9-5-6-11-22-18/h2-9,11,13-14H,10,12H2,1H3,(H,22,23,25)/b15-13-,17-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -6.31909  SlogP: 4.2579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765747  Sterimol/B1: 2.29456  Sterimol/B2: 4.61278  Sterimol/B3: 5.05023
  Sterimol/B4: 8.23734  Sterimol/L: 19.9866 
 
 Surface and Volume Properties
  Accessible surface: 679.348  Positive charged surface: 367.594  Negative charged surface: 311.754  Volume: 377.625
  Hydrophobic surface: 499.086  Hydrophilic surface: 180.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.