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PUBCHEM-ZINC03036552

 MMsINC code: MMs02984005
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S=C(Nc1ccc(OC)cc1)N(C(C)c1ccncc1)CCCOC
InChI:   InChI=1/C19H25N3O2S/c1-15(16-9-11-20-12-10-16)22(13-4-14-23-2)19(25)21-17-5-7-18(24-3)8-6-17/h5-12,15H,4,13-14H2,1-3H3,(H,21,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.00754  SlogP: 3.9822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15187  Sterimol/B1: 2.38878  Sterimol/B2: 5.8998  Sterimol/B3: 7.38133
  Sterimol/B4: 8.33823  Sterimol/L: 14.4963 
 
 Surface and Volume Properties
  Accessible surface: 623.408  Positive charged surface: 454.289  Negative charged surface: 169.119  Volume: 358.125
  Hydrophobic surface: 503.201  Hydrophilic surface: 120.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.