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PUBCHEM-ZINC05818821

 MMsINC code: MMs03398003
Type: Ionized
Formula: C14H19N4O2S-
SMILES:   S=C(NC1CCCCC1)N1Cc2[nH]cnc2CC1C(=O)[O-]
InChI:   InChI=1/C14H20N4O2S/c19-13(20)12-6-10-11(16-8-15-10)7-18(12)14(21)17-9-4-2-1-3-5-9/h8-9,12H,1-7H2,(H,15,16)(H,17,21)(H,19,20)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.398 g/mol  logS: -3.54118  SlogP: 0.35987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090629  Sterimol/B1: 2.38922  Sterimol/B2: 3.58185  Sterimol/B3: 4.21604
  Sterimol/B4: 7.94189  Sterimol/L: 14.203 
 
 Surface and Volume Properties
  Accessible surface: 529.44  Positive charged surface: 364.54  Negative charged surface: 164.9  Volume: 285
  Hydrophobic surface: 342.917  Hydrophilic surface: 186.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs03398002
PUBCHEM-ZINC05818821