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IFLAB-ZINC02974486

 MMsINC code: MMs02004201
Type: Neutral
Formula: C19H23N2OS+
SMILES:   s1cccc1C1(O)N2C(=[N+](C1)c1ccc(cc1)C)CCCCC2
InChI:   InChI=1/C19H23N2OS/c1-15-8-10-16(11-9-15)20-14-19(22,17-6-5-13-23-17)21-12-4-2-3-7-18(20)21/h5-6,8-11,13,22H,2-4,7,12,14H2,1H3/q+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=106.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -4.13219  SlogP: 4.14542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145717  Sterimol/B1: 3.65514  Sterimol/B2: 3.78717  Sterimol/B3: 4.31114
  Sterimol/B4: 7.37421  Sterimol/L: 14.7391 
 
 Surface and Volume Properties
  Accessible surface: 554.944  Positive charged surface: 354.475  Negative charged surface: 200.47  Volume: 324.875
  Hydrophobic surface: 511.374  Hydrophilic surface: 43.57
 
 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.