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IBS-ZINC02405420

 MMsINC code: MMs01853354
Type: Ionized
Formula: C14H16BrN4O2S+
SMILES:   Brc1ccc(NC(=O)CSc2oc(nn2)C2[NH2+]CCC2)cc1
InChI:   InChI=1/C14H15BrN4O2S/c15-9-3-5-10(6-4-9)17-12(20)8-22-14-19-18-13(21-14)11-2-1-7-16-11/h3-6,11,16H,1-2,7-8H2,(H,17,20)/p+1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.278 g/mol  logS: -5.47652  SlogP: 2.0567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242259  Sterimol/B1: 3.14647  Sterimol/B2: 3.25357  Sterimol/B3: 3.42726
  Sterimol/B4: 5.11049  Sterimol/L: 20.5631 
 
 Surface and Volume Properties
  Accessible surface: 605.064  Positive charged surface: 321.429  Negative charged surface: 283.635  Volume: 308.375
  Hydrophobic surface: 413.383  Hydrophilic surface: 191.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01853353
IBS-ZINC02405420