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ANALYTICONDISCOVERY-ZINC03841200

MMsINC code: MMs00028010

Type: Neutral
Formula: C18H23N3O5S
SMILES:   S(=O)(=O)(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)CC)c1ccccc1
InChI:   InChI=1/C18H23N3O5S/c1-2-14-18(24)21-9-8-12(10-15(21)17(23)20-14)19-16(22)11-27(25,26)13-6-4-3-5-7-13/h3-7,12,14-15H,2,8-11H2,1H3,(H,19,22)(H,20,23)/t12-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=83.5943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.464 g/mol  logS: -3.16749  SlogP: -0.1555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307256  Sterimol/B1: 3.44828  Sterimol/B2: 3.78975  Sterimol/B3: 3.89701
  Sterimol/B4: 5.19023  Sterimol/L: 21.2882 
 
 Surface and Volume Properties
  Accessible surface: 633.364  Positive charged surface: 388.006  Negative charged surface: 245.357  Volume: 348
  Hydrophobic surface: 431.321  Hydrophilic surface: 202.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.