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PUBCHEM-ZINC04177217

 MMsINC code: MMs03096333
Type: Neutral
Formula: C24H31N3O3S2
SMILES:   s1c2CC(CCc2c(C(=O)N2CCC(CC2)C(=O)N)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C24H31N3O3S2/c1-24(2,3)15-6-7-16-18(13-15)32-22(26-21(29)17-5-4-12-31-17)19(16)23(30)27-10-8-14(9-11-27)20(25)28/h4-5,12,14-15H,6-11,13H2,1-3H3,(H2,25,28)(H,26,29)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=93.0216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.662 g/mol  logS: -6.9038  SlogP: 4.55034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969633  Sterimol/B1: 3.99734  Sterimol/B2: 4.18726  Sterimol/B3: 4.93424
  Sterimol/B4: 8.2635  Sterimol/L: 17.4323 
 
 Surface and Volume Properties
  Accessible surface: 717.255  Positive charged surface: 434.743  Negative charged surface: 282.512  Volume: 439.875
  Hydrophobic surface: 512.076  Hydrophilic surface: 205.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.