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CHEMSTAR-ZINC04106852

 MMsINC code: MMs01102751
Type: Neutral
Formula: C25H22ClN3O4S
SMILES:   Clc1ccc(cc1)CN1C(=O)/C(/SC1=O)=C/c1c2c(n(c1)CC(=O)N1CCOCC1)c
ccc2
InChI:   InChI=1/C25H22ClN3O4S/c26-19-7-5-17(6-8-19)14-29-24(31)22(34-25(29)32)13-18-15-28(21-4-2-1-3-20(18)21)16-23(30)27-9-11-33-12-10-27/h1-8,13,15H,9-12,14,16H2/b22-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.987 g/mol  logS: -6.02883  SlogP: 4.9228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658909  Sterimol/B1: 2.54718  Sterimol/B2: 4.05922  Sterimol/B3: 5.06428
  Sterimol/B4: 10.0789  Sterimol/L: 19.5303 
 
 Surface and Volume Properties
  Accessible surface: 753.37  Positive charged surface: 415.246  Negative charged surface: 332.942  Volume: 440
  Hydrophobic surface: 607.75  Hydrophilic surface: 145.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.