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CHEMDIV-ZINC03059867

 MMsINC code: MMs00909069
Type: Neutral
Formula: C25H21ClFN3O2S
SMILES:   Clc1cc2c(N(CC(=O)Nc3cc(SC)ccc3)C(=O)C(N=C2c2ccccc2F)C)cc1
InChI:   InChI=1/C25H21ClFN3O2S/c1-15-25(32)30(14-23(31)29-17-6-5-7-18(13-17)33-2)22-11-10-16(26)12-20(22)24(28-15)19-8-3-4-9-21(19)27/h3-13,15H,14H2,1-2H3,(H,29,31)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.979 g/mol  logS: -8.17171  SlogP: 5.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251114  Sterimol/B1: 1.98476  Sterimol/B2: 4.1006  Sterimol/B3: 8.18669
  Sterimol/B4: 10.0606  Sterimol/L: 14.6689 
 
 Surface and Volume Properties
  Accessible surface: 723.261  Positive charged surface: 378.038  Negative charged surface: 345.223  Volume: 429.125
  Hydrophobic surface: 605.418  Hydrophilic surface: 117.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.