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ENAMINE-ZINC02679268

 MMsINC code: MMs01285326
Type: Neutral
Formula: C20H17N5O2S2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1cc3CCN(c3cc1)C(=O)C)cccc2
InChI:   InChI=1/C20H17N5O2S2/c1-12(26)24-9-8-13-10-14(6-7-15(13)24)21-18(27)11-28-19-22-23-20-25(19)16-4-2-3-5-17(16)29-20/h2-7,10H,8-9,11H2,1H3,(H,21,27)

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Potential Energy
Epot(MMFF94)=112.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.521 g/mol  logS: -6.81394  SlogP: 3.37167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133911  Sterimol/B1: 2.39928  Sterimol/B2: 3.99415  Sterimol/B3: 4.19175
  Sterimol/B4: 5.85784  Sterimol/L: 21.4764 
 
 Surface and Volume Properties
  Accessible surface: 664.667  Positive charged surface: 358.981  Negative charged surface: 305.686  Volume: 370.625
  Hydrophobic surface: 494.319  Hydrophilic surface: 170.348
 
 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.