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ENAMINE-ZINC03310034

 MMsINC code: MMs01363289
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-/m0/s1

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Potential Energy
Epot(MMFF94)=116.405 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: 0.0679431  Sterimol/B1: 2.85662  Sterimol/B2: 4.10221  Sterimol/B3: 5.46061
  Sterimol/B4: 6.67067  Sterimol/L: 18.4161 
 
 Surface and Volume Properties
  Accessible surface: 657.925  Positive charged surface: 418.435  Negative charged surface: 239.491  Volume: 362.375
  Hydrophobic surface: 608.622  Hydrophilic surface: 49.303
 
 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


MMs01363290
ENAMINE-ZINC03310034