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CHEMSTAR-ZINC04063622

 MMsINC code: MMs01092509
Type: Neutral
Formula: C30H32N4OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(/C/1=N\c1ccc(N(CC)CC)cc1
C)c1ccc(cc1)C
InChI:   InChI=1/C30H32N4OS2/c1-6-32(7-2)23-17-18-24(21(5)19-23)31-30-34(22-15-13-20(4)14-16-22)28(35)27(37-30)29-33(8-3)25-11-9-10-12-26(25)36-29/h9-19H,6-8H2,1-5H3/b29-27-,31-30-

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Potential Energy
Epot(MMFF94)=201.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.745 g/mol  logS: -8.92048  SlogP: 7.71844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864316  Sterimol/B1: 2.83651  Sterimol/B2: 5.88721  Sterimol/B3: 7.35845
  Sterimol/B4: 9.32745  Sterimol/L: 18.9363 
 
 Surface and Volume Properties
  Accessible surface: 827.641  Positive charged surface: 499.279  Negative charged surface: 328.362  Volume: 515.75
  Hydrophobic surface: 654.518  Hydrophilic surface: 173.123
 
 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.