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ANALYTICONDISCOVERY-ZINC03840527

 MMsINC code: MMs00027342
Type: Neutral
Formula: C28H40N4O3S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2nc1Nc1ccccc1)C)
C
InChI:   InChI=1/C28H40N4O3S/c1-18(26(34)29-11-12-32-13-15-35-16-14-32)21-9-10-28(3)17-22-24(19(2)23(28)25(21)33)31-27(36-22)30-20-7-5-4-6-8-20/h4-8,18-19,21,23,25,33H,9-17H2,1-3H3,(H,29,34)(H,30,31)/t18-,19-,21-,23+,25-,28-/m0/s1

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Potential Energy
Epot(MMFF94)=160.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.719 g/mol  logS: -5.05621  SlogP: 4.02417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025827  Sterimol/B1: 2.08571  Sterimol/B2: 3.0189  Sterimol/B3: 4.29847
  Sterimol/B4: 7.40125  Sterimol/L: 26.2558 
 
 Surface and Volume Properties
  Accessible surface: 820.981  Positive charged surface: 600.336  Negative charged surface: 220.644  Volume: 499.5
  Hydrophobic surface: 658.894  Hydrophilic surface: 162.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00027343
ANALYTICONDISCOVERY-ZINC03840527