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ASINEX-ZINC04902858

 MMsINC code: MMs00399655
Type: Ionized
Formula: C18H20N5O2S+
SMILES:   s1cccc1C(=O)N\C(=C\c1n(ccc1)C)\C(=O)NCCc1[nH+]c[nH]c1
InChI:   InChI=1/C18H19N5O2S/c1-23-8-2-4-14(23)10-15(22-18(25)16-5-3-9-26-16)17(24)20-7-6-13-11-19-12-21-13/h2-5,8-12H,6-7H2,1H3,(H,19,21)(H,20,24)(H,22,25)/p+1/b15-10+

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Potential Energy
Epot(MMFF94)=40.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.457 g/mol  logS: -2.90179  SlogP: 1.71777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837435  Sterimol/B1: 2.18286  Sterimol/B2: 3.2171  Sterimol/B3: 4.92028
  Sterimol/B4: 11.2375  Sterimol/L: 16.4947 
 
 Surface and Volume Properties
  Accessible surface: 644.193  Positive charged surface: 436.902  Negative charged surface: 207.29  Volume: 348.75
  Hydrophobic surface: 458.289  Hydrophilic surface: 185.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs00399654
ASINEX-ZINC04902858