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ASINEX-ZINC01238250

 MMsINC code: MMs00233900
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1c(C)c(nc1NC(=O)C1CC1)-c1cc2CCN(c2cc1)C(=O)c1cc(ccc1)C
InChI:   InChI=1/C24H23N3O2S/c1-14-4-3-5-19(12-14)23(29)27-11-10-17-13-18(8-9-20(17)27)21-15(2)30-24(25-21)26-22(28)16-6-7-16/h3-5,8-9,12-13,16H,6-7,10-11H2,1-2H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=161.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -6.59756  SlogP: 4.97831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01759  Sterimol/B1: 2.5631  Sterimol/B2: 4.21879  Sterimol/B3: 4.36952
  Sterimol/B4: 5.43796  Sterimol/L: 23.1006 
 
 Surface and Volume Properties
  Accessible surface: 708.226  Positive charged surface: 425.299  Negative charged surface: 282.927  Volume: 395.375
  Hydrophobic surface: 572.698  Hydrophilic surface: 135.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.