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NCID-ZINC01726189

 MMsINC code: MMs02349905
Type: Tautomer
Formula: C20H24N2S
SMILES:   S1c2c(N(c3c1cccc3)CC1(CCN(C)C1C)C)cccc2
InChI:   InChI=1/C20H24N2S/c1-15-20(2,12-13-21(15)3)14-22-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)22/h4-11,15H,12-14H2,1-3H3/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.492 g/mol  logS: -4.59401  SlogP: 5.0196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146196  Sterimol/B1: 3.0158  Sterimol/B2: 3.35494  Sterimol/B3: 3.58426
  Sterimol/B4: 9.24591  Sterimol/L: 13.1863 
 
 Surface and Volume Properties
  Accessible surface: 534.327  Positive charged surface: 345.919  Negative charged surface: 188.408  Volume: 326.75
  Hydrophobic surface: 462.703  Hydrophilic surface: 71.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02349904
NCID-ZINC01726189