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ENAMINE-ZINC03435566

 MMsINC code: MMs01440482
Type: Neutral
Formula: C19H23N3O2S2
SMILES:   s1ccnc1NC(=O)c1ccccc1SCC(=O)NCC1CCCCC1
InChI:   InChI=1/C19H23N3O2S2/c23-17(21-12-14-6-2-1-3-7-14)13-26-16-9-5-4-8-15(16)18(24)22-19-20-10-11-25-19/h4-5,8-11,14H,1-3,6-7,12-13H2,(H,21,23)(H,20,22,24)

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Potential Energy
Epot(MMFF94)=83.2929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.544 g/mol  logS: -6.19458  SlogP: 4.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166213  Sterimol/B1: 2.61867  Sterimol/B2: 2.87811  Sterimol/B3: 3.31867
  Sterimol/B4: 10.0829  Sterimol/L: 20.6945 
 
 Surface and Volume Properties
  Accessible surface: 670.647  Positive charged surface: 435.935  Negative charged surface: 234.711  Volume: 361.625
  Hydrophobic surface: 543.624  Hydrophilic surface: 127.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.