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ENAMINE-ZINC02661722

 MMsINC code: MMs01282628
Type: Tautomer
Formula: C20H22N4O3S2
SMILES:   s1c2c(CCC2)c(C(=O)N)c1NC(=O)CSc1nc2c(n1CCOC)cccc2
InChI:   InChI=1/C20H22N4O3S2/c1-27-10-9-24-14-7-3-2-6-13(14)22-20(24)28-11-16(25)23-19-17(18(21)26)12-5-4-8-15(12)29-19/h2-3,6-7H,4-5,8-11H2,1H3,(H2,21,26)(H,23,25)

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Potential Energy
Epot(MMFF94)=92.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.553 g/mol  logS: -6.25152  SlogP: 3.32894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273782  Sterimol/B1: 2.48206  Sterimol/B2: 2.58468  Sterimol/B3: 4.27805
  Sterimol/B4: 10.3482  Sterimol/L: 19.8586 
 
 Surface and Volume Properties
  Accessible surface: 720.439  Positive charged surface: 491.998  Negative charged surface: 228.441  Volume: 390.125
  Hydrophobic surface: 527.504  Hydrophilic surface: 192.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01282627
ENAMINE-ZINC02661722