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ASINEX-ZINC04903457

 MMsINC code: MMs00399903
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)N1CCCCC1C)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C21H24N4OS/c1-14-6-8-17-18(11-14)24-21(23-17)16-7-9-19(22-12-16)27-13-20(26)25-10-4-3-5-15(25)2/h6-9,11-12,15H,3-5,10,13H2,1-2H3,(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -6.18662  SlogP: 4.42642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111443  Sterimol/B1: 2.68717  Sterimol/B2: 3.13668  Sterimol/B3: 3.16962
  Sterimol/B4: 7.70018  Sterimol/L: 20.8944 
 
 Surface and Volume Properties
  Accessible surface: 674.754  Positive charged surface: 452.108  Negative charged surface: 222.646  Volume: 367.125
  Hydrophobic surface: 561.117  Hydrophilic surface: 113.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.