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CHEMDIV-ZINC03052343

 MMsINC code: MMs00908586
Type: Neutral
Formula: C28H25ClN4O3S
SMILES:   Clc1ccc(cc1)CSC1=Nc2c(ccc(c2)C(=O)N2CCC(CC2)C(=O)N)C(=O)N1c1
ccccc1
InChI:   InChI=1/C28H25ClN4O3S/c29-21-9-6-18(7-10-21)17-37-28-31-24-16-20(26(35)32-14-12-19(13-15-32)25(30)34)8-11-23(24)27(36)33(28)22-4-2-1-3-5-22/h1-11,16,19H,12-15,17H2,(H2,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.052 g/mol  logS: -8.08691  SlogP: 5.5252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922188  Sterimol/B1: 3.00459  Sterimol/B2: 3.5018  Sterimol/B3: 5.64938
  Sterimol/B4: 11.8443  Sterimol/L: 18.6675 
 
 Surface and Volume Properties
  Accessible surface: 828.964  Positive charged surface: 471.66  Negative charged surface: 357.304  Volume: 480.75
  Hydrophobic surface: 639.216  Hydrophilic surface: 189.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.