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ASINEX-ZINC05001513

 MMsINC code: MMs00430755
Type: Neutral
Formula: C24H28N4OS
SMILES:   S(CC)c1nnc(n1CC)C1CCCN(C1)C(=O)c1ccccc1-c1ccccc1
InChI:   InChI=1/C24H28N4OS/c1-3-28-22(25-26-24(28)30-4-2)19-13-10-16-27(17-19)23(29)21-15-9-8-14-20(21)18-11-6-5-7-12-18/h5-9,11-12,14-15,19H,3-4,10,13,16-17H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=80.6278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -6.7096  SlogP: 5.3632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081922  Sterimol/B1: 1.969  Sterimol/B2: 5.10317  Sterimol/B3: 5.88531
  Sterimol/B4: 6.50531  Sterimol/L: 19.4691 
 
 Surface and Volume Properties
  Accessible surface: 694.031  Positive charged surface: 435.96  Negative charged surface: 255.88  Volume: 417.375
  Hydrophobic surface: 569.271  Hydrophilic surface: 124.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.