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PUBCHEM-ZINC02572346

 MMsINC code: MMs02903123
Type: Neutral
Formula: C25H29N2S2+
SMILES:   s1c2c([n+](CCCC)c1\C=C\C=C/1\Sc3c(N\1CCCC)cccc3)cccc2
InChI:   InChI=1/C25H29N2S2/c1-3-5-18-26-20-12-7-9-14-22(20)28-24(26)16-11-17-25-27(19-6-4-2)21-13-8-10-15-23(21)29-25/h7-17H,3-6,18-19H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.653 g/mol  logS: -7.26282  SlogP: 7.5223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859798  Sterimol/B1: 2.44394  Sterimol/B2: 3.30828  Sterimol/B3: 4.78095
  Sterimol/B4: 9.86291  Sterimol/L: 18.2594 
 
 Surface and Volume Properties
  Accessible surface: 707.481  Positive charged surface: 427.518  Negative charged surface: 279.963  Volume: 424.125
  Hydrophobic surface: 592.46  Hydrophilic surface: 115.021
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.