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ENAMINE-ZINC03386376

 MMsINC code: MMs01410834
Type: Neutral
Formula: C17H19N4O3S2+
SMILES:   s1ccc(C(=O)N)c1NC(=O)CSc1[nH+]c2c(n1CCOC)cccc2
InChI:   InChI=1/C17H18N4O3S2/c1-24-8-7-21-13-5-3-2-4-12(13)19-17(21)26-10-14(22)20-16-11(15(18)23)6-9-25-16/h2-6,9H,7-8,10H2,1H3,(H2,18,23)(H,20,22)/p+1

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Potential Energy
Epot(MMFF94)=22.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.496 g/mol  logS: -5.65354  SlogP: 2.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340449  Sterimol/B1: 2.31969  Sterimol/B2: 2.45868  Sterimol/B3: 4.02551
  Sterimol/B4: 10.2617  Sterimol/L: 17.5676 
 
 Surface and Volume Properties
  Accessible surface: 652.481  Positive charged surface: 404.418  Negative charged surface: 248.063  Volume: 348.875
  Hydrophobic surface: 437.623  Hydrophilic surface: 214.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01410835
ENAMINE-ZINC03386376