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ENAMINE-ZINC05702528

 MMsINC code: MMs01635819
Type: Neutral
Formula: C21H19N5OS
SMILES:   s1cc(c2c1nc(nc2NCCNC(=O)C)-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C21H19N5OS/c1-14(27)23-10-11-24-20-18-17(15-6-3-2-4-7-15)13-28-21(18)26-19(25-20)16-8-5-9-22-12-16/h2-9,12-13H,10-11H2,1H3,(H,23,27)(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.483 g/mol  logS: -6.69422  SlogP: 3.9683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353061  Sterimol/B1: 1.969  Sterimol/B2: 3.11868  Sterimol/B3: 3.398
  Sterimol/B4: 11.9025  Sterimol/L: 15.8605 
 
 Surface and Volume Properties
  Accessible surface: 647.322  Positive charged surface: 388.689  Negative charged surface: 248.467  Volume: 365.625
  Hydrophobic surface: 539.31  Hydrophilic surface: 108.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.