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CHEMSTAR-ZINC04122739

 MMsINC code: MMs01107372
Type: Neutral
Formula: C26H24ClN3O4S
SMILES:   Clc1cc(C(=O)NC(=S)Nc2cc(ccc2OC)-c2oc3c(n2)cc(cc3)C(C)C)c(OC)
cc1
InChI:   InChI=1/C26H24ClN3O4S/c1-14(2)15-5-9-23-20(11-15)28-25(34-23)16-6-8-22(33-4)19(12-16)29-26(35)30-24(31)18-13-17(27)7-10-21(18)32-3/h5-14H,1-4H3,(H2,29,30,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.014 g/mol  logS: -10.4734  SlogP: 6.4156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293248  Sterimol/B1: 3.00315  Sterimol/B2: 4.77919  Sterimol/B3: 4.86965
  Sterimol/B4: 9.7247  Sterimol/L: 22.1134 
 
 Surface and Volume Properties
  Accessible surface: 815.022  Positive charged surface: 508.156  Negative charged surface: 306.866  Volume: 461.75
  Hydrophobic surface: 632.129  Hydrophilic surface: 182.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.