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ASINEX-ZINC02366041

 MMsINC code: MMs00270323
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(CCCO)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H22N4O3S/c1-23-18-17(19(27)24(2)21(23)28)25(20(22-18)29-12-6-11-26)13-15-9-5-8-14-7-3-4-10-16(14)15/h3-5,7-10,26H,6,11-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -5.95648  SlogP: 3.4673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122023  Sterimol/B1: 3.68681  Sterimol/B2: 4.30999  Sterimol/B3: 4.5425
  Sterimol/B4: 9.6467  Sterimol/L: 16.5533 
 
 Surface and Volume Properties
  Accessible surface: 675.345  Positive charged surface: 462.78  Negative charged surface: 202.13  Volume: 378
  Hydrophobic surface: 512.722  Hydrophilic surface: 162.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.