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CHEMDIV-ZINC04760296

 MMsINC code: MMs00948183
Type: Neutral
Formula: C29H35N3O4S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)NCCCN(CC)c1cc(ccc
1)C
InChI:   InChI=1/C29H35N3O4S/c1-6-32(20-11-7-10-19(2)16-20)14-9-13-30-28(33)26-21-17-23(35-4)24(36-5)18-22(21)29(34)31(3)27(26)25-12-8-15-37-25/h7-8,10-12,15-18,26-27H,6,9,13-14H2,1-5H3,(H,30,33)/t26-,27+/m0/s1

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Potential Energy
Epot(MMFF94)=132.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.682 g/mol  logS: -6.056  SlogP: 5.11252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12558  Sterimol/B1: 2.18383  Sterimol/B2: 4.98566  Sterimol/B3: 5.7777
  Sterimol/B4: 10.6469  Sterimol/L: 19.6527 
 
 Surface and Volume Properties
  Accessible surface: 847.952  Positive charged surface: 603.297  Negative charged surface: 244.654  Volume: 507.25
  Hydrophobic surface: 746.428  Hydrophilic surface: 101.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.