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CHEMSTAR-ZINC04081490

 MMsINC code: MMs01100353
Type: Neutral
Formula: C29H30N4OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(Cc2ccccc2)/C/1=N\c1ccc(N
(CC)CC)cc1
InChI:   InChI=1/C29H30N4OS2/c1-4-31(5-2)23-18-16-22(17-19-23)30-29-33(20-21-12-8-7-9-13-21)27(34)26(36-29)28-32(6-3)24-14-10-11-15-25(24)35-28/h7-19H,4-6,20H2,1-3H3/b28-26-,30-29-

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Potential Energy
Epot(MMFF94)=165.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.718 g/mol  logS: -8.23013  SlogP: 7.3636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931826  Sterimol/B1: 2.24711  Sterimol/B2: 6.32116  Sterimol/B3: 7.13201
  Sterimol/B4: 8.22543  Sterimol/L: 19.84 
 
 Surface and Volume Properties
  Accessible surface: 813.954  Positive charged surface: 494.433  Negative charged surface: 319.521  Volume: 495.25
  Hydrophobic surface: 644.261  Hydrophilic surface: 169.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.