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ASINEX-ZINC00922201

 MMsINC code: MMs00221731
Type: Neutral
Formula: C26H32N4O4S2
SMILES:   S(CC(=O)Nc1ccc(cc1)C1CCCCC1)c1oc(nn1)-c1ccc(S(=O)(=O)N(CC)CC
)cc1
InChI:   InChI=1/C26H32N4O4S2/c1-3-30(4-2)36(32,33)23-16-12-21(13-17-23)25-28-29-26(34-25)35-18-24(31)27-22-14-10-20(11-15-22)19-8-6-5-7-9-19/h10-17,19H,3-9,18H2,1-2H3,(H,27,31)

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Potential Energy
Epot(MMFF94)=86.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.698 g/mol  logS: -10.4874  SlogP: 5.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158537  Sterimol/B1: 2.55816  Sterimol/B2: 2.685  Sterimol/B3: 5.18572
  Sterimol/B4: 6.3715  Sterimol/L: 28.5014 
 
 Surface and Volume Properties
  Accessible surface: 858.797  Positive charged surface: 527.568  Negative charged surface: 331.229  Volume: 490.875
  Hydrophobic surface: 614.132  Hydrophilic surface: 244.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.