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ENAMINE-ZINC06024496

 MMsINC code: MMs01649912
Type: Neutral
Formula: C16H19N4O3S+
SMILES:   S(CC=1NC(=O)NC(C)C=1C(OCC)=O)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C16H18N4O3S/c1-3-23-14(21)13-9(2)17-15(22)18-12(13)8-24-16-19-10-6-4-5-7-11(10)20-16/h4-7,9H,3,8H2,1-2H3,(H,19,20)(H2,17,18,22)/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.4254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.419 g/mol  logS: -5.20951  SlogP: 1.5926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071592  Sterimol/B1: 2.44408  Sterimol/B2: 2.66915  Sterimol/B3: 4.80209
  Sterimol/B4: 9.61363  Sterimol/L: 15.3022 
 
 Surface and Volume Properties
  Accessible surface: 578.828  Positive charged surface: 375.123  Negative charged surface: 203.705  Volume: 313.125
  Hydrophobic surface: 339.162  Hydrophilic surface: 239.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01649913
ENAMINE-ZINC06024496