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ENAMINE-ZINC06467714

 MMsINC code: MMs01663627
Type: Neutral
Formula: C19H20N4O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1[nH]c3c(n1)cccc3)cccc2)CC
InChI:   InChI=1/C19H20N4O3S/c1-2-27(25,26)23-12-14-8-4-3-7-13(14)11-17(23)18(24)22-19-20-15-9-5-6-10-16(15)21-19/h3-10,17H,2,11-12H2,1H3,(H2,20,21,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -4.77143  SlogP: 2.54437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497343  Sterimol/B1: 2.136  Sterimol/B2: 2.92376  Sterimol/B3: 4.10463
  Sterimol/B4: 8.05615  Sterimol/L: 18.3476 
 
 Surface and Volume Properties
  Accessible surface: 600.953  Positive charged surface: 346.524  Negative charged surface: 254.429  Volume: 343.75
  Hydrophobic surface: 466.697  Hydrophilic surface: 134.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.