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IFLAB-ZINC03012908

 MMsINC code: MMs02004718
Type: Neutral
Formula: C19H20N4O2S
SMILES:   S=C1N(c2ccc(cc2)C)C(=NN1CCC(O)=O)Nc1ccc(cc1)C
InChI:   InChI=1/C19H20N4O2S/c1-13-3-7-15(8-4-13)20-18-21-22(12-11-17(24)25)19(26)23(18)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,20,21)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -5.68469  SlogP: 3.56814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839416  Sterimol/B1: 2.34769  Sterimol/B2: 3.61006  Sterimol/B3: 3.85215
  Sterimol/B4: 11.7781  Sterimol/L: 16.1323 
 
 Surface and Volume Properties
  Accessible surface: 647.833  Positive charged surface: 376.071  Negative charged surface: 271.762  Volume: 350
  Hydrophobic surface: 476.021  Hydrophilic surface: 171.812
 
 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


MMs02004719
IFLAB-ZINC03012908