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CHEMBLOCK-ZINC04720759

 MMsINC code: MMs00573128
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)\C=C/1\NC(Cc2c\1cccc2)(C)C
InChI:   InChI=1/C17H17N3O2S/c1-17(2)10-11-5-3-4-6-12(11)13(20-17)9-14(21)15(22)19-16-18-7-8-23-16/h3-9,20H,10H2,1-2H3,(H,18,19,22)/b13-9-

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Potential Energy
Epot(MMFF94)=97.5488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -4.33419  SlogP: 2.61607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338443  Sterimol/B1: 2.0554  Sterimol/B2: 2.56689  Sterimol/B3: 3.89379
  Sterimol/B4: 9.03713  Sterimol/L: 16.7626 
 
 Surface and Volume Properties
  Accessible surface: 558.354  Positive charged surface: 329.937  Negative charged surface: 228.418  Volume: 302.875
  Hydrophobic surface: 412.068  Hydrophilic surface: 146.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00573129
CHEMBLOCK-ZINC04720759