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PUBCHEM-ZINC03036892

 MMsINC code: MMs02984095
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S=C(Nc1cc(OC)ccc1)N(C(C)c1cccnc1)CCOC
InChI:   InChI=1/C18H23N3O2S/c1-14(15-6-5-9-19-13-15)21(10-11-22-2)18(24)20-16-7-4-8-17(12-16)23-3/h4-9,12-14H,10-11H2,1-3H3,(H,20,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -3.80577  SlogP: 3.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139753  Sterimol/B1: 2.52282  Sterimol/B2: 5.17045  Sterimol/B3: 5.63591
  Sterimol/B4: 6.10096  Sterimol/L: 16.3628 
 
 Surface and Volume Properties
  Accessible surface: 592.939  Positive charged surface: 424.527  Negative charged surface: 168.411  Volume: 337.125
  Hydrophobic surface: 506.127  Hydrophilic surface: 86.812
 
 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.