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NCID-ZINC01604646

 MMsINC code: MMs02257069
Type: Neutral
Formula: C20H24N2OS
SMILES:   S1c2c(Nc3c1cccc3)cc(cc2)C(=O)CN(CCC)CCC
InChI:   InChI=1/C20H24N2OS/c1-3-11-22(12-4-2)14-18(23)15-9-10-20-17(13-15)21-16-7-5-6-8-19(16)24-20/h5-10,13,21H,3-4,11-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.491 g/mol  logS: -4.87001  SlogP: 5.1995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411727  Sterimol/B1: 2.28545  Sterimol/B2: 2.74833  Sterimol/B3: 3.96232
  Sterimol/B4: 8.29417  Sterimol/L: 18.5926 
 
 Surface and Volume Properties
  Accessible surface: 640.999  Positive charged surface: 407.305  Negative charged surface: 233.695  Volume: 345.125
  Hydrophobic surface: 514.623  Hydrophilic surface: 126.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs02257070
NCID-ZINC01604646