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PUBCHEM-ZINC04793132

 MMsINC code: MMs03171882
Type: Neutral
Formula: C19H23N3O2S2
SMILES:   s1cc(nc1CN1c2c(SCC1=O)cccc2)C(=O)N(CCC)CCC
InChI:   InChI=1/C19H23N3O2S2/c1-3-9-21(10-4-2)19(24)14-12-26-17(20-14)11-22-15-7-5-6-8-16(15)25-13-18(22)23/h5-8,12H,3-4,9-11,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.544 g/mol  logS: -4.37159  SlogP: 4.3106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695259  Sterimol/B1: 2.21762  Sterimol/B2: 3.12032  Sterimol/B3: 4.76198
  Sterimol/B4: 7.8749  Sterimol/L: 17.5804 
 
 Surface and Volume Properties
  Accessible surface: 605.069  Positive charged surface: 372.037  Negative charged surface: 233.033  Volume: 361.5
  Hydrophobic surface: 475.3  Hydrophilic surface: 129.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.