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ENAMINE-ZINC03278461

 MMsINC code: MMs01346614
Type: Neutral
Formula: C14H19N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc2nc(n(c2cc1)CC)CCC(O)=O
InChI:   InChI=1/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=13.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.389 g/mol  logS: -1.68397  SlogP: 1.59007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554713  Sterimol/B1: 2.34252  Sterimol/B2: 3.4802  Sterimol/B3: 3.53773
  Sterimol/B4: 6.35886  Sterimol/L: 16.8718 
 
 Surface and Volume Properties
  Accessible surface: 551.09  Positive charged surface: 364.634  Negative charged surface: 186.456  Volume: 293.75
  Hydrophobic surface: 348.713  Hydrophilic surface: 202.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01346615
ENAMINE-ZINC03278461