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ENAMINE-ZINC06604601

 MMsINC code: MMs01684523
Type: Neutral
Formula: C19H18N5O3S+
SMILES:   S(CC1(NC(=O)NC1=O)C)c1ccccc1C(=O)Nc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C19H17N5O3S/c1-19(16(26)23-18(27)24-19)10-28-14-9-5-2-6-11(14)15(25)22-17-20-12-7-3-4-8-13(12)21-17/h2-9H,10H2,1H3,(H2,20,21,22,25)(H2,23,24,26,27)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.16961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.451 g/mol  logS: -6.25047  SlogP: 1.9245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386926  Sterimol/B1: 2.44177  Sterimol/B2: 3.03196  Sterimol/B3: 5.25529
  Sterimol/B4: 9.22202  Sterimol/L: 18.05 
 
 Surface and Volume Properties
  Accessible surface: 650.785  Positive charged surface: 387.098  Negative charged surface: 263.687  Volume: 354.875
  Hydrophobic surface: 365.364  Hydrophilic surface: 285.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01684524
ENAMINE-ZINC06604601