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CHEMDIV-ZINC03650452

 MMsINC code: MMs00913979
Type: Neutral
Formula: C21H22N4O7S2
SMILES:   s1c2N=CN(CC(=O)Nc3cc4OCCOc4cc3)C(=O)c2c(S(=O)(=O)N2CCOCC2)c1
C
InChI:   InChI=1/C21H22N4O7S2/c1-13-19(34(28,29)25-4-6-30-7-5-25)18-20(33-13)22-12-24(21(18)27)11-17(26)23-14-2-3-15-16(10-14)32-9-8-31-15/h2-3,10,12H,4-9,11H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=121.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.56 g/mol  logS: -4.71121  SlogP: 1.60292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727739  Sterimol/B1: 2.86195  Sterimol/B2: 3.34469  Sterimol/B3: 5.9432
  Sterimol/B4: 8.10221  Sterimol/L: 20.6529 
 
 Surface and Volume Properties
  Accessible surface: 720.602  Positive charged surface: 491.427  Negative charged surface: 229.175  Volume: 416.875
  Hydrophobic surface: 553.841  Hydrophilic surface: 166.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.