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ENAMINE-ZINC03336501

 MMsINC code: MMs01380154
Type: Neutral
Formula: C24H23N5O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1)c1nc2c(cccc2)c(c
1)C
InChI:   InChI=1/C24H23N5O3S2/c1-15-12-23(28-21-7-5-4-6-20(15)21)33-14-22(30)27-18-8-10-19(11-9-18)34(31,32)29-24-25-16(2)13-17(3)26-24/h4-13H,14H2,1-3H3,(H,27,30)(H,25,26,29)

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Potential Energy
Epot(MMFF94)=57.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.612 g/mol  logS: -7.56965  SlogP: 4.48166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252414  Sterimol/B1: 3.95879  Sterimol/B2: 4.20624  Sterimol/B3: 4.37328
  Sterimol/B4: 7.41818  Sterimol/L: 22.371 
 
 Surface and Volume Properties
  Accessible surface: 768.902  Positive charged surface: 430.616  Negative charged surface: 333.195  Volume: 439
  Hydrophobic surface: 565.104  Hydrophilic surface: 203.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.