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OAKWOOD-ZINC04294335

 MMsINC code: MMs02551918
Type: Neutral
Formula: C15H19N3O2S
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)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=95.3485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -4.34395  SlogP: 3.40777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401986  Sterimol/B1: 2.38886  Sterimol/B2: 3.60158  Sterimol/B3: 3.6557
  Sterimol/B4: 7.61158  Sterimol/L: 15.1912 
 
 Surface and Volume Properties
  Accessible surface: 516.796  Positive charged surface: 353.478  Negative charged surface: 158.412  Volume: 280.875
  Hydrophobic surface: 327.509  Hydrophilic surface: 189.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02551919
OAKWOOD-ZINC04294335