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ENAMINE-ZINC06610235

 MMsINC code: MMs01686315
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CCC(NC(=O)c1cc2CCCc2cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C21H23N3OS/c1-26-12-11-19(20-22-17-7-2-3-8-18(17)23-20)24-21(25)16-10-9-14-5-4-6-15(14)13-16/h2-3,7-10,13,19H,4-6,11-12H2,1H3,(H,22,23)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -6.1051  SlogP: 4.37124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712587  Sterimol/B1: 2.40782  Sterimol/B2: 3.26103  Sterimol/B3: 4.57976
  Sterimol/B4: 10.58  Sterimol/L: 17.9308 
 
 Surface and Volume Properties
  Accessible surface: 667.859  Positive charged surface: 410.534  Negative charged surface: 257.326  Volume: 360
  Hydrophobic surface: 564.152  Hydrophilic surface: 103.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.