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ENAMINE-ZINC03552597

 MMsINC code: MMs01504427
Type: Neutral
Formula: C23H20N4O4S
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)c1cc(ccc1)C(OCC(=O)NC1CC1)=O)cccc2
InChI:   InChI=1/C23H20N4O4S/c24-21-20(22-26-16-6-1-2-7-18(16)32-22)17(28)11-27(21)15-5-3-4-13(10-15)23(30)31-12-19(29)25-14-8-9-14/h1-7,10,14H,8-9,11-12,24H2,(H,25,29)

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Potential Energy
Epot(MMFF94)=115.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.503 g/mol  logS: -5.51227  SlogP: 2.4483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0240635  Sterimol/B1: 3.12136  Sterimol/B2: 3.28915  Sterimol/B3: 3.92216
  Sterimol/B4: 7.18602  Sterimol/L: 24.1187 
 
 Surface and Volume Properties
  Accessible surface: 748.815  Positive charged surface: 449.933  Negative charged surface: 298.882  Volume: 404.875
  Hydrophobic surface: 500.713  Hydrophilic surface: 248.102
 
 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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Ions/Tautomers related molecules: no related molecules available.