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OAKWOOD-ZINC04294335

 MMsINC code: MMs02551919
Type: Ionized
Formula: C15H18N3O2S-
SMILES:   s1c2c(c3c1ncnc3NCCCC(=O)[O-])C(CCC2)C
InChI:   InChI=1/C15H19N3O2S/c1-9-4-2-5-10-12(9)13-14(16-7-3-6-11(19)20)17-8-18-15(13)21-10/h8-9H,2-7H2,1H3,(H,19,20)(H,16,17,18)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.394 g/mol  logS: -4.6044  SlogP: 2.07307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602791  Sterimol/B1: 2.34293  Sterimol/B2: 3.04671  Sterimol/B3: 4.85311
  Sterimol/B4: 7.85954  Sterimol/L: 15.454 
 
 Surface and Volume Properties
  Accessible surface: 531.238  Positive charged surface: 347.121  Negative charged surface: 180.641  Volume: 281.25
  Hydrophobic surface: 341.408  Hydrophilic surface: 189.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02551918
OAKWOOD-ZINC04294335