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CHEMDIV-ZINC02688781

 MMsINC code: MMs00884168
Type: Neutral
Formula: C24H28N4O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(C)c1C)CS(=O)(=O)C
2
InChI:   InChI=1/C24H28N4O3S2/c1-16-4-3-5-21(17(16)2)27-10-12-28(13-11-27)23(29)18-6-8-19(9-7-18)25-24-26-20-14-33(30,31)15-22(20)32-24/h3-9,20,22H,10-15H2,1-2H3,(H,25,26)/t20-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=198.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.645 g/mol  logS: -5.68355  SlogP: 2.94614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445055  Sterimol/B1: 2.55852  Sterimol/B2: 3.36332  Sterimol/B3: 5.44503
  Sterimol/B4: 6.16579  Sterimol/L: 23.584 
 
 Surface and Volume Properties
  Accessible surface: 748.968  Positive charged surface: 459.278  Negative charged surface: 289.69  Volume: 439.125
  Hydrophobic surface: 562.898  Hydrophilic surface: 186.07
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.