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ENAMINE-ZINC02662515

 MMsINC code: MMs01283199
Type: Neutral
Formula: C20H22N4O2S
SMILES:   s1c2c(CCCC2)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)CCNC(=O)C
InChI:   InChI=1/C20H22N4O2S/c1-12(25)21-11-10-17(26)24-20-18(13-6-2-5-9-16(13)27-20)19-22-14-7-3-4-8-15(14)23-19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,21,25)(H,22,23)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -5.808  SlogP: 3.63484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146491  Sterimol/B1: 2.87698  Sterimol/B2: 3.02823  Sterimol/B3: 6.40724
  Sterimol/B4: 7.80317  Sterimol/L: 17.8944 
 
 Surface and Volume Properties
  Accessible surface: 657.579  Positive charged surface: 431.084  Negative charged surface: 226.495  Volume: 357.5
  Hydrophobic surface: 551.798  Hydrophilic surface: 105.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.