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NANOSIN-ZINC01920235

 MMsINC code: MMs02199945
Type: Neutral
Formula: C27H25N2S+
SMILES:   S\1c2c3c(ccc2N(CC)/C/1=C/C=C/c1[n+](c2c(cc1)cccc2)CC)cccc3
InChI:   InChI=1/C27H25N2S/c1-3-28-22(18-16-21-11-6-8-14-24(21)28)12-9-15-26-29(4-2)25-19-17-20-10-5-7-13-23(20)27(25)30-26/h5-19H,3-4H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.577 g/mol  logS: -7.93125  SlogP: 7.0536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214139  Sterimol/B1: 1.98604  Sterimol/B2: 3.94193  Sterimol/B3: 5.07711
  Sterimol/B4: 8.14872  Sterimol/L: 20.2015 
 
 Surface and Volume Properties
  Accessible surface: 703.526  Positive charged surface: 392.507  Negative charged surface: 294.066  Volume: 416.375
  Hydrophobic surface: 597.719  Hydrophilic surface: 105.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules: no related molecules available.