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MICROSOURCE-ZINC03203071

 MMsINC code: MMs02188062
Type: Neutral
Formula: C15H23N3O4S
SMILES:   S(=O)(=O)(N)c1cc(C(=O)NCC2CCN(C2)CC)c(OC)cc1
InChI:   InChI=1/C15H23N3O4S/c1-3-18-7-6-11(10-18)9-17-15(19)13-8-12(23(16,20)21)4-5-14(13)22-2/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.432 g/mol  logS: -2.46004  SlogP: 0.4142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389848  Sterimol/B1: 2.93134  Sterimol/B2: 3.70811  Sterimol/B3: 5.25473
  Sterimol/B4: 6.58432  Sterimol/L: 16.7708 
 
 Surface and Volume Properties
  Accessible surface: 605.545  Positive charged surface: 434.637  Negative charged surface: 170.908  Volume: 311.75
  Hydrophobic surface: 408.695  Hydrophilic surface: 196.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02188063
MICROSOURCE-ZINC03203071