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ENAMINE-ZINC04868019

 MMsINC code: MMs01560206
Type: Neutral
Formula: C19H27N4O3S+
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(NC(=O)C[NH2+]Cc2cccnc2)ccc1C
InChI:   InChI=1/C19H26N4O3S/c1-4-23(5-2)27(25,26)18-11-17(9-8-15(18)3)22-19(24)14-21-13-16-7-6-10-20-12-16/h6-12,21H,4-5,13-14H2,1-3H3,(H,22,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.516 g/mol  logS: -2.56773  SlogP: 1.38902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601228  Sterimol/B1: 2.19376  Sterimol/B2: 2.36098  Sterimol/B3: 6.19892
  Sterimol/B4: 8.86972  Sterimol/L: 19.2841 
 
 Surface and Volume Properties
  Accessible surface: 682.216  Positive charged surface: 471.055  Negative charged surface: 211.161  Volume: 380.375
  Hydrophobic surface: 509.322  Hydrophilic surface: 172.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01560207
ENAMINE-ZINC04868019