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CHEMSTAR-ZINC04106850

 MMsINC code: MMs01102750
Type: Neutral
Formula: C25H22ClN3O4S
SMILES:   Clc1ccccc1CN1C(=O)/C(/SC1=O)=C/c1c2c(n(c1)CC(=O)N1CCOCC1)ccc
c2
InChI:   InChI=1/C25H22ClN3O4S/c26-20-7-3-1-5-17(20)15-29-24(31)22(34-25(29)32)13-18-14-28(21-8-4-2-6-19(18)21)16-23(30)27-9-11-33-12-10-27/h1-8,13-14H,9-12,15-16H2/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.25 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: 0.0932593  Sterimol/B1: 2.81466  Sterimol/B2: 3.22489  Sterimol/B3: 4.81259
  Sterimol/B4: 11.1678  Sterimol/L: 15.9851 
 
 Surface and Volume Properties
  Accessible surface: 713.288  Positive charged surface: 408.031  Negative charged surface: 300.24  Volume: 436.875
  Hydrophobic surface: 572.96  Hydrophilic surface: 140.328
 
 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.