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PUBCHEM-ZINC01119953

 MMsINC code: MMs02774059
Type: Neutral
Formula: C17H23N5O3S
SMILES:   S=C(Nc1cnn(CC)c1C(=O)N)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C17H23N5O3S/c1-4-22-15(16(18)23)12(10-20-22)21-17(26)19-8-7-11-5-6-13(24-2)14(9-11)25-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,23)(H2,19,21,26)

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Potential Energy
Epot(MMFF94)=101.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.469 g/mol  logS: -3.63726  SlogP: 1.81457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600012  Sterimol/B1: 2.76323  Sterimol/B2: 2.93964  Sterimol/B3: 5.48761
  Sterimol/B4: 6.76544  Sterimol/L: 19.9396 
 
 Surface and Volume Properties
  Accessible surface: 669.738  Positive charged surface: 488.888  Negative charged surface: 180.85  Volume: 351.5
  Hydrophobic surface: 434.63  Hydrophilic surface: 235.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.