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CHEMSTAR-ZINC04081494

 MMsINC code: MMs01100354
Type: Neutral
Formula: C30H32N4OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(Cc2ccccc2)/C/1=N\c1ccc(N
(CC)CC)cc1C
InChI:   InChI=1/C30H32N4OS2/c1-5-32(6-2)23-17-18-24(21(4)19-23)31-30-34(20-22-13-9-8-10-14-22)28(35)27(37-30)29-33(7-3)25-15-11-12-16-26(25)36-29/h8-19H,5-7,20H2,1-4H3/b29-27-,31-30-

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Potential Energy
Epot(MMFF94)=168.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.745 g/mol  logS: -8.3906  SlogP: 7.67202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112159  Sterimol/B1: 2.2957  Sterimol/B2: 6.41943  Sterimol/B3: 7.38958
  Sterimol/B4: 8.04333  Sterimol/L: 19.835 
 
 Surface and Volume Properties
  Accessible surface: 839.11  Positive charged surface: 512.082  Negative charged surface: 327.028  Volume: 514.5
  Hydrophobic surface: 672.692  Hydrophilic surface: 166.418
 
 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.