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CHEMSTAR-ZINC04091776

 MMsINC code: MMs01102119
Type: Neutral
Formula: C26H31ClN4OS2
SMILES:   Clc1cc2N(CC)/C(/Sc2cc1)=C\1/S\C(=N/c2ccc(N(CC)CC)cc2)\N(CCCC
)C/1=O
InChI:   InChI=1/C26H31ClN4OS2/c1-5-9-16-31-24(32)23(25-30(8-4)21-17-18(27)10-15-22(21)33-25)34-26(31)28-19-11-13-20(14-12-19)29(6-2)7-3/h10-15,17H,5-9,16H2,1-4H3/b25-23-,28-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.146 g/mol  logS: -8.24072  SlogP: 7.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496494  Sterimol/B1: 2.54592  Sterimol/B2: 2.55506  Sterimol/B3: 4.75474
  Sterimol/B4: 13.4109  Sterimol/L: 21.0598 
 
 Surface and Volume Properties
  Accessible surface: 821.691  Positive charged surface: 493.873  Negative charged surface: 327.819  Volume: 485.875
  Hydrophobic surface: 624.886  Hydrophilic surface: 196.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.