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COMGENEX-ZINC06688811

 MMsINC code: MMs01183833
Type: Neutral
Formula: C16H17N5OS
SMILES:   s1nnc(c1)C(=O)N(C(C)c1ccccc1)Cc1[nH]cnc1C
InChI:   InChI=1/C16H17N5OS/c1-11-14(18-10-17-11)8-21(16(22)15-9-23-20-19-15)12(2)13-6-4-3-5-7-13/h3-7,9-10,12H,8H2,1-2H3,(H,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=86.2129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.412 g/mol  logS: -3.20575  SlogP: 3.33512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228043  Sterimol/B1: 2.85365  Sterimol/B2: 3.06174  Sterimol/B3: 5.84713
  Sterimol/B4: 6.98985  Sterimol/L: 14.0739 
 
 Surface and Volume Properties
  Accessible surface: 519.309  Positive charged surface: 345.486  Negative charged surface: 173.823  Volume: 301.375
  Hydrophobic surface: 416.694  Hydrophilic surface: 102.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.