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ASINEX-ZINC01339795

 MMsINC code: MMs00239365
Type: Neutral
Formula: C23H27N3O2S2
SMILES:   s1cccc1CN(C(=O)C1CCCCC1)CC=1NC(=O)c2c3CCCCc3sc2N=1
InChI:   InChI=1/C23H27N3O2S2/c27-21-20-17-10-4-5-11-18(17)30-22(20)25-19(24-21)14-26(13-16-9-6-12-29-16)23(28)15-7-2-1-3-8-15/h6,9,12,15H,1-5,7-8,10-11,13-14H2,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=58.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.62 g/mol  logS: -6.74094  SlogP: 5.33724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116985  Sterimol/B1: 2.72034  Sterimol/B2: 3.68247  Sterimol/B3: 5.13548
  Sterimol/B4: 10.1939  Sterimol/L: 17.3075 
 
 Surface and Volume Properties
  Accessible surface: 698.784  Positive charged surface: 448.314  Negative charged surface: 250.47  Volume: 411.25
  Hydrophobic surface: 611.734  Hydrophilic surface: 87.05
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.