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ENAMINE-ZINC03601515

 MMsINC code: MMs01521308
Type: Neutral
Formula: C17H16N4O4S
SMILES:   s1cc(nc1NCC=C)C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O
InChI:   InChI=1/C17H16N4O4S/c1-2-7-18-17-20-12(10-26-17)16(24)25-9-15(23)21-8-14(22)19-11-5-3-4-6-13(11)21/h2-6,10H,1,7-9H2,(H,18,20)(H,19,22)

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Potential Energy
Epot(MMFF94)=88.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.405 g/mol  logS: -3.92496  SlogP: 1.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166705  Sterimol/B1: 2.66157  Sterimol/B2: 3.13701  Sterimol/B3: 3.16716
  Sterimol/B4: 7.93016  Sterimol/L: 18.6772 
 
 Surface and Volume Properties
  Accessible surface: 631.008  Positive charged surface: 352.767  Negative charged surface: 278.241  Volume: 328.5
  Hydrophobic surface: 378.104  Hydrophilic surface: 252.904
 
 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.