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PUBCHEM-ZINC06197158

 MMsINC code: MMs03603061
Type: Neutral
Formula: C18H19N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1c1cccnc1)c1cc2OC(=O)N(c2cc1)C
InChI:   InChI=1/C18H19N3O4S/c1-20-16-8-7-14(11-17(16)25-18(20)22)26(23,24)21-10-3-2-6-15(21)13-5-4-9-19-12-13/h4-5,7-9,11-12,15H,2-3,6,10H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=110.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -3.23384  SlogP: 3.0416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892375  Sterimol/B1: 2.67134  Sterimol/B2: 5.21793  Sterimol/B3: 5.73453
  Sterimol/B4: 6.02629  Sterimol/L: 14.5159 
 
 Surface and Volume Properties
  Accessible surface: 555.712  Positive charged surface: 380.71  Negative charged surface: 175.002  Volume: 325.5
  Hydrophobic surface: 432.085  Hydrophilic surface: 123.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.