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CHEMDIV-ZINC06800310

 MMsINC code: MMs01028823
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)N1CCCCC1C)c1ccc(OC)cc1
InChI:   InChI=1/C18H23N3O4S/c1-13-6-4-5-11-21(13)18(22)17-12-16(19-26(23,24)20(17)2)14-7-9-15(25-3)10-8-14/h7-10,12-13H,4-6,11H2,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=126.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.69905  SlogP: 1.9594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805437  Sterimol/B1: 2.31857  Sterimol/B2: 4.85365  Sterimol/B3: 5.18288
  Sterimol/B4: 7.77591  Sterimol/L: 15.3243 
 
 Surface and Volume Properties
  Accessible surface: 590.124  Positive charged surface: 407.269  Negative charged surface: 182.854  Volume: 339.125
  Hydrophobic surface: 464.103  Hydrophilic surface: 126.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.