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ANALYTICONDISCOVERY-ZINC04221957

 MMsINC code: MMs00030366
Type: Neutral
Formula: C29H41N3O3S2
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2nc1CSc1ccccc1)C
)C
InChI:   InChI=1/C29H41N3O3S2/c1-19(28(34)30-11-12-32-13-15-35-16-14-32)22-9-10-29(3)17-23-26(20(2)25(29)27(22)33)31-24(37-23)18-36-21-7-5-4-6-8-21/h4-8,19-20,22,25,27,33H,9-18H2,1-3H3,(H,30,34)/t19-,20-,22+,25+,27-,29-/m0/s1

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Potential Energy
Epot(MMFF94)=167.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.797 g/mol  logS: -5.45527  SlogP: 4.83927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468045  Sterimol/B1: 2.09207  Sterimol/B2: 4.13395  Sterimol/B3: 6.08281
  Sterimol/B4: 6.71636  Sterimol/L: 26.2777 
 
 Surface and Volume Properties
  Accessible surface: 852.289  Positive charged surface: 595.784  Negative charged surface: 256.505  Volume: 522.5
  Hydrophobic surface: 697.81  Hydrophilic surface: 154.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00030367
ANALYTICONDISCOVERY-ZINC04221957