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NCID-ZINC01613961

 MMsINC code: MMs02263934
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1c2c(nc1C(C(=O)CCC(=O)NCCc1ccccc1)C#N)cccc2
InChI:   InChI=1/C21H19N3O2S/c22-14-16(21-24-17-8-4-5-9-19(17)27-21)18(25)10-11-20(26)23-13-12-15-6-2-1-3-7-15/h1-9,16H,10-13H2,(H,23,26)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -4.2859  SlogP: 3.61165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.032653  Sterimol/B1: 3.15488  Sterimol/B2: 3.48965  Sterimol/B3: 4.60115
  Sterimol/B4: 6.47207  Sterimol/L: 22.3752 
 
 Surface and Volume Properties
  Accessible surface: 682.211  Positive charged surface: 380.711  Negative charged surface: 301.501  Volume: 360
  Hydrophobic surface: 525.783  Hydrophilic surface: 156.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.