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IFLAB-ZINC02455338

 MMsINC code: MMs01989065
Type: Neutral
Formula: C22H23N5O2S
SMILES:   S1c2n(ncn2)C(O)=C1C(N1CCN(CC1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C22H23N5O2S/c1-29-18-9-7-17(8-10-18)25-11-13-26(14-12-25)19(16-5-3-2-4-6-16)20-21(28)27-22(30-20)23-15-24-27/h2-10,15,19,28H,11-14H2,1H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.525 g/mol  logS: -4.94183  SlogP: 3.7355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765861  Sterimol/B1: 3.15788  Sterimol/B2: 4.53138  Sterimol/B3: 6.44099
  Sterimol/B4: 6.5322  Sterimol/L: 18.2786 
 
 Surface and Volume Properties
  Accessible surface: 680.437  Positive charged surface: 460.001  Negative charged surface: 220.436  Volume: 392
  Hydrophobic surface: 523.404  Hydrophilic surface: 157.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01989066
IFLAB-ZINC02455338