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OAKWOOD-ZINC04294338

 MMsINC code: MMs02551924
Type: Neutral
Formula: C14H17N3O2S
SMILES:   s1c2c(c3c1ncnc3NCCC(O)=O)C(CCC2)C
InChI:   InChI=1/C14H17N3O2S/c1-8-3-2-4-9-11(8)12-13(15-6-5-10(18)19)16-7-17-14(12)20-9/h7-8H,2-6H2,1H3,(H,18,19)(H,15,16,17)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=91.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -4.14218  SlogP: 3.01767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472027  Sterimol/B1: 2.37706  Sterimol/B2: 3.29587  Sterimol/B3: 3.60406
  Sterimol/B4: 7.55878  Sterimol/L: 14.2223 
 
 Surface and Volume Properties
  Accessible surface: 493.036  Positive charged surface: 329.101  Negative charged surface: 159.328  Volume: 263.375
  Hydrophobic surface: 300.867  Hydrophilic surface: 192.169
 
 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


MMs02551925
OAKWOOD-ZINC04294338