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IFLAB-ZINC02695013

 MMsINC code: MMs01994889
Type: Neutral
Formula: C22H20N4O5S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O
)C
InChI:   InChI=1/C22H20N4O5S2/c1-13(26-20(28)15-6-2-3-7-16(15)21(26)29)19(27)24-22-23-17-9-8-14(12-18(17)32-22)33(30,31)25-10-4-5-11-25/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,23,24,27)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=65.9821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.557 g/mol  logS: -6.01116  SlogP: 2.704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551226  Sterimol/B1: 2.46669  Sterimol/B2: 2.55122  Sterimol/B3: 6.09014
  Sterimol/B4: 7.95976  Sterimol/L: 20.7836 
 
 Surface and Volume Properties
  Accessible surface: 732.782  Positive charged surface: 408.243  Negative charged surface: 324.539  Volume: 412.375
  Hydrophobic surface: 528.541  Hydrophilic surface: 204.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.