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KEYORGANICS-ZINC03135117

 MMsINC code: MMs02113635
Type: Neutral
Formula: C25H22ClN2S+
SMILES:   Clc1ccc(cc1)CSc1[nH+]c(c(n1CC=C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H21ClN2S/c1-2-17-28-24(21-11-7-4-8-12-21)23(20-9-5-3-6-10-20)27-25(28)29-18-19-13-15-22(26)16-14-19/h2-16H,1,17-18H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.984 g/mol  logS: -9.27064  SlogP: 7.3007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836177  Sterimol/B1: 2.097  Sterimol/B2: 2.42586  Sterimol/B3: 6.53981
  Sterimol/B4: 10.1314  Sterimol/L: 18.2787 
 
 Surface and Volume Properties
  Accessible surface: 705.683  Positive charged surface: 372.298  Negative charged surface: 333.385  Volume: 416
  Hydrophobic surface: 605.315  Hydrophilic surface: 100.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs02113636
KEYORGANICS-ZINC03135117