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CHEMDIV-ZINC05141788

 MMsINC code: MMs00991510
Type: Neutral
Formula: C20H18N4OS2
SMILES:   s1c-2c(cc1C(=O)N1CCN(CC1)c1ncccn1)CSc1c-2cccc1
InChI:   InChI=1/C20H18N4OS2/c25-19(23-8-10-24(11-9-23)20-21-6-3-7-22-20)17-12-14-13-26-16-5-2-1-4-15(16)18(14)27-17/h1-7,12H,8-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.523 g/mol  logS: -6.14586  SlogP: 4.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660661  Sterimol/B1: 2.64738  Sterimol/B2: 3.18406  Sterimol/B3: 4.95054
  Sterimol/B4: 7.8601  Sterimol/L: 17.9074 
 
 Surface and Volume Properties
  Accessible surface: 626.451  Positive charged surface: 412.336  Negative charged surface: 214.115  Volume: 354.375
  Hydrophobic surface: 507.621  Hydrophilic surface: 118.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.