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ENAMINE-ZINC04930058

 MMsINC code: MMs01565780
Type: Neutral
Formula: C18H15N3OS
SMILES:   s1c2c(nc1C1=C(NC(=O)NC1C)c1ccccc1)cccc2
InChI:   InChI=1/C18H15N3OS/c1-11-15(17-20-13-9-5-6-10-14(13)23-17)16(21-18(22)19-11)12-7-3-2-4-8-12/h2-11H,1H3,(H2,19,21,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=63.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.404 g/mol  logS: -4.71407  SlogP: 3.8659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793848  Sterimol/B1: 2.49065  Sterimol/B2: 2.89638  Sterimol/B3: 3.92787
  Sterimol/B4: 8.75739  Sterimol/L: 14.1723 
 
 Surface and Volume Properties
  Accessible surface: 520.424  Positive charged surface: 302.834  Negative charged surface: 217.59  Volume: 297.625
  Hydrophobic surface: 390.169  Hydrophilic surface: 130.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.