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AURORAFEINCHEMIE-ZINC03364359

 MMsINC code: MMs00456118
Type: Neutral
Formula: C19H18N4OS2
SMILES:   s1c2cc(ccc2nc1)C(=O)NC(CCSC)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H18N4OS2/c1-25-9-8-16(18-21-13-4-2-3-5-14(13)22-18)23-19(24)12-6-7-15-17(10-12)26-11-20-15/h2-7,10-11,16H,8-9H2,1H3,(H,21,22)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.512 g/mol  logS: -5.42919  SlogP: 4.4923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369261  Sterimol/B1: 2.38504  Sterimol/B2: 2.63805  Sterimol/B3: 3.945
  Sterimol/B4: 10.2649  Sterimol/L: 18.199 
 
 Surface and Volume Properties
  Accessible surface: 640.215  Positive charged surface: 351.663  Negative charged surface: 288.552  Volume: 347.375
  Hydrophobic surface: 492.837  Hydrophilic surface: 147.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.