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ENAMINE-ZINC03447995

 MMsINC code: MMs01448549
Type: Neutral
Formula: C23H22N4O2S
SMILES:   s1cccc1CNC(=O)Cn1c2c(nc1CCNC(=O)c1ccccc1)cccc2
InChI:   InChI=1/C23H22N4O2S/c28-22(25-15-18-9-6-14-30-18)16-27-20-11-5-4-10-19(20)26-21(27)12-13-24-23(29)17-7-2-1-3-8-17/h1-11,14H,12-13,15-16H2,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -5.25305  SlogP: 3.91947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721923  Sterimol/B1: 3.44977  Sterimol/B2: 4.13164  Sterimol/B3: 4.36146
  Sterimol/B4: 11.0975  Sterimol/L: 18.1171 
 
 Surface and Volume Properties
  Accessible surface: 725.981  Positive charged surface: 395.875  Negative charged surface: 330.106  Volume: 400.375
  Hydrophobic surface: 622.902  Hydrophilic surface: 103.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.