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ANALYTICONDISCOVERY-ZINC04237095

 MMsINC code: MMs00032948
Type: Neutral
Formula: C25H24N2O4S
SMILES:   S(CC(=O)N1CC2CC(C1)CN1C2=CC=C(c2cc3c(cc2)cccc3)C1=O)CC(O)=O
InChI:   InChI=1/C25H24N2O4S/c28-23(14-32-15-24(29)30)26-11-16-9-20(13-26)22-8-7-21(25(31)27(22)12-16)19-6-5-17-3-1-2-4-18(17)10-19/h1-8,10,16,20H,9,11-15H2,(H,29,30)/t16-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=119.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.543 g/mol  logS: -5.92508  SlogP: 3.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116165  Sterimol/B1: 3.5925  Sterimol/B2: 4.74048  Sterimol/B3: 5.25566
  Sterimol/B4: 9.09917  Sterimol/L: 16.375 
 
 Surface and Volume Properties
  Accessible surface: 695.48  Positive charged surface: 428.471  Negative charged surface: 255.937  Volume: 411.75
  Hydrophobic surface: 524.054  Hydrophilic surface: 171.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00032949
ANALYTICONDISCOVERY-ZINC04237095