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ENAMINE-ZINC03310035

 MMsINC code: MMs01363291
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C21H23N3OS/c1-24(2)19(16-9-5-3-6-10-16)14-22-20(25)13-18-15-26-21(23-18)17-11-7-4-8-12-17/h3-12,15,19H,13-14H2,1-2H3,(H,22,25)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=136.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -4.96648  SlogP: 3.86717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500421  Sterimol/B1: 3.22347  Sterimol/B2: 3.58384  Sterimol/B3: 4.47754
  Sterimol/B4: 7.05864  Sterimol/L: 17.8964 
 
 Surface and Volume Properties
  Accessible surface: 650.832  Positive charged surface: 409.45  Negative charged surface: 241.381  Volume: 360.25
  Hydrophobic surface: 600.345  Hydrophilic surface: 50.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01363292
ENAMINE-ZINC03310035