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PUBCHEM-ZINC06197152

 MMsINC code: MMs03603040
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-/m1/s1

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Potential Energy
Epot(MMFF94)=110.051 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: 0.0836583  Sterimol/B1: 3.101  Sterimol/B2: 4.12568  Sterimol/B3: 4.79247
  Sterimol/B4: 7.58242  Sterimol/L: 14.6226 
 
 Surface and Volume Properties
  Accessible surface: 547.135  Positive charged surface: 372.067  Negative charged surface: 175.068  Volume: 324
  Hydrophobic surface: 424.721  Hydrophilic surface: 122.414
 
 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.