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ASINEX-ZINC00727168

 MMsINC code: MMs00155365
Type: Tautomer
Formula: C21H19N5O2S
SMILES:   S(CC(=O)N)C=1N=C(C)C(C(=O)Nc2ccccc2)C(C=1C#N)c1ccncc1
InChI:   InChI=1/C21H19N5O2S/c1-13-18(20(28)26-15-5-3-2-4-6-15)19(14-7-9-24-10-8-14)16(11-22)21(25-13)29-12-17(23)27/h2-10,18-19H,12H2,1H3,(H2,23,27)(H,26,28)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.482 g/mol  logS: -4.65629  SlogP: 2.84828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117143  Sterimol/B1: 2.59918  Sterimol/B2: 4.20749  Sterimol/B3: 5.12909
  Sterimol/B4: 8.15357  Sterimol/L: 17.5985 
 
 Surface and Volume Properties
  Accessible surface: 648.434  Positive charged surface: 398.02  Negative charged surface: 250.414  Volume: 369.25
  Hydrophobic surface: 403.786  Hydrophilic surface: 244.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00155363
ASINEX-ZINC00727168