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NIH-ZINC03957714

 MMsINC code: MMs02526201
Type: Neutral
Formula: C18H23N3O5S
SMILES:   S1(=O)(=O)N=C(Nc2c1cccc2)CCCC(=O)N1CCC2(OCCO2)CC1
InChI:   InChI=1/C18H23N3O5S/c22-17(21-10-8-18(9-11-21)25-12-13-26-18)7-3-6-16-19-14-4-1-2-5-15(14)27(23,24)20-16/h1-2,4-5H,3,6-13H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=43.8433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.464 g/mol  logS: -3.15784  SlogP: 1.7351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214841  Sterimol/B1: 2.71911  Sterimol/B2: 2.85645  Sterimol/B3: 3.93661
  Sterimol/B4: 5.97994  Sterimol/L: 20.8151 
 
 Surface and Volume Properties
  Accessible surface: 641.105  Positive charged surface: 431.101  Negative charged surface: 210.005  Volume: 347.125
  Hydrophobic surface: 491.982  Hydrophilic surface: 149.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.