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ASINEX-ZINC01355578

 MMsINC code: MMs00244108
Type: Neutral
Formula: C26H25FN4O3S
SMILES:   S(CC(=O)Nc1cc(NC(=O)CC)c(cc1)C)c1ncc(n1Cc1occc1)-c1ccc(F)cc1
InChI:   InChI=1/C26H25FN4O3S/c1-3-24(32)30-22-13-20(11-6-17(22)2)29-25(33)16-35-26-28-14-23(18-7-9-19(27)10-8-18)31(26)15-21-5-4-12-34-21/h4-14H,3,15-16H2,1-2H3,(H,29,33)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.575 g/mol  logS: -8.284  SlogP: 5.98462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215122  Sterimol/B1: 2.0247  Sterimol/B2: 3.22174  Sterimol/B3: 3.93144
  Sterimol/B4: 9.64466  Sterimol/L: 22.6237 
 
 Surface and Volume Properties
  Accessible surface: 809.469  Positive charged surface: 475.371  Negative charged surface: 334.098  Volume: 454.5
  Hydrophobic surface: 651.134  Hydrophilic surface: 158.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.