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COMGENEX-ZINC06682380

 MMsINC code: MMs01180539
Type: Neutral
Formula: C21H17N3OS
SMILES:   s1ccnc1CN(C(=O)c1nc2c(cc1)cccc2)Cc1ccccc1
InChI:   InChI=1/C21H17N3OS/c25-21(19-11-10-17-8-4-5-9-18(17)23-19)24(15-20-22-12-13-26-20)14-16-6-2-1-3-7-16/h1-13H,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.453 g/mol  logS: -4.40373  SlogP: 5.0667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121386  Sterimol/B1: 2.82243  Sterimol/B2: 3.84003  Sterimol/B3: 4.94285
  Sterimol/B4: 7.87492  Sterimol/L: 15.6022 
 
 Surface and Volume Properties
  Accessible surface: 584.393  Positive charged surface: 323.023  Negative charged surface: 256.176  Volume: 340.5
  Hydrophobic surface: 540.118  Hydrophilic surface: 44.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.