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NCID-ZINC01624559

 MMsINC code: MMs02271553
Type: Neutral
Formula: C20H24N2OS
SMILES:   S1c2c(cccc2C)C(NC(=O)CN(CC)CC)c2c1cccc2
InChI:   InChI=1/C20H24N2OS/c1-4-22(5-2)13-18(23)21-19-15-10-6-7-12-17(15)24-20-14(3)9-8-11-16(19)20/h6-12,19H,4-5,13H2,1-3H3,(H,21,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.491 g/mol  logS: -4.61574  SlogP: 4.10252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139199  Sterimol/B1: 2.22401  Sterimol/B2: 5.76667  Sterimol/B3: 5.89501
  Sterimol/B4: 6.29029  Sterimol/L: 15.2444 
 
 Surface and Volume Properties
  Accessible surface: 616.446  Positive charged surface: 391.999  Negative charged surface: 224.447  Volume: 344.875
  Hydrophobic surface: 525.014  Hydrophilic surface: 91.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs02271554
NCID-ZINC01624559