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PUBCHEM-ZINC05817984

 MMsINC code: MMs03397196
Type: Neutral
Formula: C14H15N3O2S
SMILES:   S(C)c1ccc(cc1)C1NC(Cc2[nH]cnc12)C(O)=O
InChI:   InChI=1/C14H15N3O2S/c1-20-9-4-2-8(3-5-9)12-13-10(15-7-16-13)6-11(17-12)14(18)19/h2-5,7,11-12,17H,6H2,1H3,(H,15,16)(H,18,19)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=86.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -3.00445  SlogP: 1.91537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109967  Sterimol/B1: 2.7097  Sterimol/B2: 4.43429  Sterimol/B3: 5.35925
  Sterimol/B4: 5.71484  Sterimol/L: 13.5749 
 
 Surface and Volume Properties
  Accessible surface: 492.531  Positive charged surface: 304.632  Negative charged surface: 187.899  Volume: 261.5
  Hydrophobic surface: 300.247  Hydrophilic surface: 192.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.