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ENAMINE-ZINC04005187

 MMsINC code: MMs01530427
Type: Neutral
Formula: C17H17N6O3S+
SMILES:   s1c2cc(NC(=O)Cn3c4c([nH+]c3)N(C)C(=O)N(C)C4=O)ccc2nc1C
InChI:   InChI=1/C17H16N6O3S/c1-9-19-11-5-4-10(6-12(11)27-9)20-13(24)7-23-8-18-15-14(23)16(25)22(3)17(26)21(15)2/h4-6,8H,7H2,1-3H3,(H,20,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.428 g/mol  logS: -3.33777  SlogP: 1.76722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142303  Sterimol/B1: 3.0549  Sterimol/B2: 4.70236  Sterimol/B3: 5.60718
  Sterimol/B4: 5.64764  Sterimol/L: 16.7707 
 
 Surface and Volume Properties
  Accessible surface: 607.55  Positive charged surface: 419.479  Negative charged surface: 188.072  Volume: 338.75
  Hydrophobic surface: 426.674  Hydrophilic surface: 180.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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


MMs01530428
ENAMINE-ZINC04005187