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ASINEX-ZINC00931206

 MMsINC code: MMs00224734
Type: Neutral
Formula: C26H25N5O4S2
SMILES:   s1cccc1C(N(C(=O)c1nccnc1)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)NCc1c
cccc1
InChI:   InChI=1/C26H25N5O4S2/c1-30(2)37(34,35)21-12-10-20(11-13-21)31(26(33)22-18-27-14-15-28-22)24(23-9-6-16-36-23)25(32)29-17-19-7-4-3-5-8-19/h3-16,18,24H,17H2,1-2H3,(H,29,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.649 g/mol  logS: -4.31412  SlogP: 3.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147933  Sterimol/B1: 3.03079  Sterimol/B2: 4.48239  Sterimol/B3: 5.5974
  Sterimol/B4: 10.4176  Sterimol/L: 18.1518 
 
 Surface and Volume Properties
  Accessible surface: 800.128  Positive charged surface: 522.902  Negative charged surface: 277.226  Volume: 481.25
  Hydrophobic surface: 687.157  Hydrophilic surface: 112.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.