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ASINEX-ZINC00916611

 MMsINC code: MMs00218745
Type: Neutral
Formula: C27H30FN3O3S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1F)c1cc(C)c(cc1
)C)C
InChI:   InChI=1/C27H30FN3O3S/c1-20-8-13-24(18-21(20)2)31(35(3,33)34)19-22-9-11-23(12-10-22)27(32)30-16-14-29(15-17-30)26-7-5-4-6-25(26)28/h4-13,18H,14-17,19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.619 g/mol  logS: -6.21989  SlogP: 4.63754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136979  Sterimol/B1: 2.13969  Sterimol/B2: 4.16985  Sterimol/B3: 6.81228
  Sterimol/B4: 8.44683  Sterimol/L: 18.2551 
 
 Surface and Volume Properties
  Accessible surface: 781.601  Positive charged surface: 474.893  Negative charged surface: 306.707  Volume: 462.75
  Hydrophobic surface: 683.724  Hydrophilic surface: 97.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.