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ANALYTICONDISCOVERY-ZINC03840543

 MMsINC code: MMs00027362
Type: Neutral
Formula: C28H40N4O2S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCN(CC3)C)C)C(c2nc1NCc1ccccc1)C
)C
InChI:   InChI=1/C28H40N4O2S/c1-18(26(34)32-14-12-31(4)13-15-32)21-10-11-28(3)16-22-24(19(2)23(28)25(21)33)30-27(35-22)29-17-20-8-6-5-7-9-20/h5-9,18-19,21,23,25,33H,10-17H2,1-4H3,(H,29,30)/t18-,19-,21-,23+,25-,28-/m0/s1

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Potential Energy
Epot(MMFF94)=133.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.72 g/mol  logS: -4.75162  SlogP: 4.48467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467694  Sterimol/B1: 2.70856  Sterimol/B2: 4.42188  Sterimol/B3: 5.48303
  Sterimol/B4: 6.57861  Sterimol/L: 23.6177 
 
 Surface and Volume Properties
  Accessible surface: 796.255  Positive charged surface: 584.655  Negative charged surface: 211.6  Volume: 490.625
  Hydrophobic surface: 661.388  Hydrophilic surface: 134.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00027363
ANALYTICONDISCOVERY-ZINC03840543