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COMGENEX-ZINC04156407

 MMsINC code: MMs01129544
Type: Tautomer
Formula: C17H23N3O3S
SMILES:   S(C(CCC)C(OCC)=O)c1ncc(n1Cc1ccncc1)CO
InChI:   InChI=1/C17H23N3O3S/c1-3-5-15(16(22)23-4-2)24-17-19-10-14(12-21)20(17)11-13-6-8-18-9-7-13/h6-10,15,21H,3-5,11-12H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=47.2508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.455 g/mol  logS: -3.71953  SlogP: 3.1754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220999  Sterimol/B1: 2.24625  Sterimol/B2: 3.26385  Sterimol/B3: 6.13306
  Sterimol/B4: 9.57772  Sterimol/L: 14.2557 
 
 Surface and Volume Properties
  Accessible surface: 628.017  Positive charged surface: 479.272  Negative charged surface: 148.746  Volume: 338.5
  Hydrophobic surface: 455.762  Hydrophilic surface: 172.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01129543
COMGENEX-ZINC04156407