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CHEMDIV-ZINC06798826

 MMsINC code: MMs01027191
Type: Neutral
Formula: C24H27ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NC2CCCC(C)C2C)cc(cc3)C)cc1
InChI:   InChI=1/C24H27ClN2OS/c1-14-7-12-19-21(13-14)26-22(23(19)29-18-10-8-17(25)9-11-18)24(28)27-20-6-4-5-15(2)16(20)3/h7-13,15-16,20,26H,4-6H2,1-3H3,(H,27,28)/t15-,16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.012 g/mol  logS: -8.21543  SlogP: 6.83542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888106  Sterimol/B1: 2.32019  Sterimol/B2: 3.40778  Sterimol/B3: 5.13167
  Sterimol/B4: 11.5501  Sterimol/L: 16.4023 
 
 Surface and Volume Properties
  Accessible surface: 705.307  Positive charged surface: 391.445  Negative charged surface: 311.357  Volume: 410.25
  Hydrophobic surface: 630.357  Hydrophilic surface: 74.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.