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IFLAB-ZINC01784724

 MMsINC code: MMs01985941
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1c2N=CN(CC(OCCC)=O)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C21H23N3O4S/c1-5-8-28-16(25)10-24-11-22-20-17(21(24)27)14(4)18(29-20)19(26)23-15-7-6-12(2)9-13(15)3/h6-7,9,11H,5,8,10H2,1-4H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=76.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -5.80167  SlogP: 3.99446  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0413661  Sterimol/B1: 2.10253  Sterimol/B2: 3.19725  Sterimol/B3: 5.32052
  Sterimol/B4: 5.85983  Sterimol/L: 23.1419 
 
 Surface and Volume Properties
  Accessible surface: 702.279  Positive charged surface: 438.849  Negative charged surface: 263.43  Volume: 383.875
  Hydrophobic surface: 556.705  Hydrophilic surface: 145.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.