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CHEMBLOCK-ZINC00705468

 MMsINC code: MMs00506462
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S=C1N\C(=N/c2cc(ccc2)C)\C2(N1c1cc(ccc1)C(O)=O)CCCCC2
InChI:   InChI=1/C22H23N3O2S/c1-15-7-5-9-17(13-15)23-20-22(11-3-2-4-12-22)25(21(28)24-20)18-10-6-8-16(14-18)19(26)27/h5-10,13-14H,2-4,11-12H2,1H3,(H,26,27)(H,23,24,28)

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Potential Energy
Epot(MMFF94)=549.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -7.16334  SlogP: 4.82082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629677  Sterimol/B1: 2.47894  Sterimol/B2: 5.00849  Sterimol/B3: 5.05332
  Sterimol/B4: 5.84415  Sterimol/L: 17.8376 
 
 Surface and Volume Properties
  Accessible surface: 617.581  Positive charged surface: 360.211  Negative charged surface: 257.37  Volume: 361.125
  Hydrophobic surface: 449.594  Hydrophilic surface: 167.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00506463
CHEMBLOCK-ZINC00705468