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ENAMINE-ZINC03282907

 MMsINC code: MMs01349037
Type: Neutral
Formula: C20H15N3O2S
SMILES:   s1ccnc1N\C=C\1/c2c(cccc2)C(=O)N(C/1=O)c1ccc(cc1)C
InChI:   InChI=1/C20H15N3O2S/c1-13-6-8-14(9-7-13)23-18(24)16-5-3-2-4-15(16)17(19(23)25)12-22-20-21-10-11-26-20/h2-12H,1H3,(H,21,22)/b17-12-

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Potential Energy
Epot(MMFF94)=106.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.425 g/mol  logS: -5.57684  SlogP: 4.09152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392131  Sterimol/B1: 3.38916  Sterimol/B2: 3.46661  Sterimol/B3: 4.88509
  Sterimol/B4: 9.26527  Sterimol/L: 16.5904 
 
 Surface and Volume Properties
  Accessible surface: 597.078  Positive charged surface: 313.746  Negative charged surface: 283.332  Volume: 328.5
  Hydrophobic surface: 510.709  Hydrophilic surface: 86.369
 
 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


MMs01349038
ENAMINE-ZINC03282907