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IFLAB-ZINC02974570

 MMsINC code: MMs02004243
Type: Neutral
Formula: C20H25N2OS+
SMILES:   s1cccc1C1(O)N2C(=[N+](C1)c1ccc(cc1)CC)CCCCC2
InChI:   InChI=1/C20H25N2OS/c1-2-16-9-11-17(12-10-16)21-15-20(23,18-7-6-14-24-18)22-13-5-3-4-8-19(21)22/h6-7,9-12,14,23H,2-5,8,13,15H2,1H3/q+1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=106.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -4.64741  SlogP: 4.39937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117902  Sterimol/B1: 3.87456  Sterimol/B2: 4.08798  Sterimol/B3: 4.23065
  Sterimol/B4: 7.51305  Sterimol/L: 15.3262 
 
 Surface and Volume Properties
  Accessible surface: 586.661  Positive charged surface: 380.832  Negative charged surface: 205.83  Volume: 342.625
  Hydrophobic surface: 518.008  Hydrophilic surface: 68.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.