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ANALYTICONDISCOVERY-ZINC05398609

 MMsINC code: MMs00036207
Type: Neutral
Formula: C20H28N4O5S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)C1CCNCC1
InChI:   InChI=1/C20H28N4O5S/c1-13(20(28)29-2)22-17(25)15-12-23(18(26)14-5-7-21-8-6-14)9-10-24(15)19(27)16-4-3-11-30-16/h3-4,11,13-15,21H,5-10,12H2,1-2H3,(H,22,25)/t13-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=138.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.533 g/mol  logS: -2.43086  SlogP: 0.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638244  Sterimol/B1: 2.25196  Sterimol/B2: 2.37321  Sterimol/B3: 4.85129
  Sterimol/B4: 10.9577  Sterimol/L: 19.0719 
 
 Surface and Volume Properties
  Accessible surface: 705.299  Positive charged surface: 496.804  Negative charged surface: 208.495  Volume: 398.25
  Hydrophobic surface: 554.774  Hydrophilic surface: 150.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00036208
ANALYTICONDISCOVERY-ZINC05398609