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CHEMBRIDGE-ZINC01123117

 MMsINC code: MMs00665118
Type: Neutral
Formula: C23H21N5O2S
SMILES:   S(CC(=O)Nc1c2ncccc2ccc1)C=1NC(=O)C(C#N)C2(CCCCC2)C=1C#N
InChI:   InChI=1/C23H21N5O2S/c24-12-16-21(30)28-22(17(13-25)23(16)9-2-1-3-10-23)31-14-19(29)27-18-8-4-6-15-7-5-11-26-20(15)18/h4-8,11,16H,1-3,9-10,14H2,(H,27,29)(H,28,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.52 g/mol  logS: -6.99292  SlogP: 3.86177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332253  Sterimol/B1: 2.84426  Sterimol/B2: 3.73893  Sterimol/B3: 5.10262
  Sterimol/B4: 7.43297  Sterimol/L: 20.1355 
 
 Surface and Volume Properties
  Accessible surface: 682.364  Positive charged surface: 381.196  Negative charged surface: 295.671  Volume: 393
  Hydrophobic surface: 435.303  Hydrophilic surface: 247.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.