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VITASM-ZINC04704042

 MMsINC code: MMs03958693
Type: Neutral
Formula: C24H31NO4S
SMILES:   S(CCC(NC(=O)C12CC3CC(C1)CC(C2)C3)C(OCC(=O)c1ccccc1)=O)C
InChI:   InChI=1/C24H31NO4S/c1-30-8-7-20(22(27)29-15-21(26)19-5-3-2-4-6-19)25-23(28)24-12-16-9-17(13-24)11-18(10-16)14-24/h2-6,16-18,20H,7-15H2,1H3,(H,25,28)/t16-,17+,18-,20-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=94.0037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.581 g/mol  logS: -6.86205  SlogP: 3.8668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433577  Sterimol/B1: 2.42894  Sterimol/B2: 3.58498  Sterimol/B3: 4.16962
  Sterimol/B4: 10.7087  Sterimol/L: 19.7683 
 
 Surface and Volume Properties
  Accessible surface: 718.835  Positive charged surface: 463.029  Negative charged surface: 255.805  Volume: 414.375
  Hydrophobic surface: 592.995  Hydrophilic surface: 125.84
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.