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COMGENEX-ZINC05090995

 MMsINC code: MMs01173496
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1ccnc1NC(=O)CN(S(=O)(=O)c1c2ncccc2ccc1)CCCCC
InChI:   InChI=1/C19H22N4O3S2/c1-2-3-4-12-23(14-17(24)22-19-21-11-13-27-19)28(25,26)16-9-5-7-15-8-6-10-20-18(15)16/h5-11,13H,2-4,12,14H2,1H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.9142  SlogP: 3.5109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102307  Sterimol/B1: 3.06545  Sterimol/B2: 5.36282  Sterimol/B3: 5.71651
  Sterimol/B4: 7.03491  Sterimol/L: 16.2678 
 
 Surface and Volume Properties
  Accessible surface: 619.359  Positive charged surface: 402.229  Negative charged surface: 214.06  Volume: 373
  Hydrophobic surface: 490.244  Hydrophilic surface: 129.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.