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PUBCHEM-ZINC01320448

 MMsINC code: MMs02796527
Type: Neutral
Formula: C25H25NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(Cc3cc(ccc3C)C(C)C)C1=O)cccc2
InChI:   InChI=1/C25H25NO3S/c1-16(2)18-11-10-17(3)19(13-18)15-26-21-8-5-4-7-20(21)25(29,24(26)28)14-22(27)23-9-6-12-30-23/h4-13,16,29H,14-15H2,1-3H3/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=119.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -6.93486  SlogP: 5.76522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200626  Sterimol/B1: 2.4286  Sterimol/B2: 3.55434  Sterimol/B3: 6.98612
  Sterimol/B4: 8.51096  Sterimol/L: 16.0659 
 
 Surface and Volume Properties
  Accessible surface: 667.451  Positive charged surface: 375.034  Negative charged surface: 292.417  Volume: 404.125
  Hydrophobic surface: 557.182  Hydrophilic surface: 110.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.