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IFLAB-ZINC05255564

 MMsINC code: MMs02085446
Type: Neutral
Formula: C18H17N3O3S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C#N)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C18H17N3O3S/c1-11-5-3-4-6-12(11)16(22)20-17-14(9-19)13-7-8-21(18(23)24-2)10-15(13)25-17/h3-6H,7-8,10H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=75.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -4.59848  SlogP: 3.57137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323507  Sterimol/B1: 2.11732  Sterimol/B2: 2.98419  Sterimol/B3: 4.20394
  Sterimol/B4: 8.51231  Sterimol/L: 18.3871 
 
 Surface and Volume Properties
  Accessible surface: 598.162  Positive charged surface: 385.747  Negative charged surface: 212.415  Volume: 323.625
  Hydrophobic surface: 469.654  Hydrophilic surface: 128.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.