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PUBCHEM-ZINC06537037

 MMsINC code: MMs03787742
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S(CC(O)CC(O)c1ccc(cc1)CO)c1ncccn1
InChI:   InChI=1/C15H18N2O3S/c18-9-11-2-4-12(5-3-11)14(20)8-13(19)10-21-15-16-6-1-7-17-15/h1-7,13-14,18-20H,8-10H2/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=53.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -3.24649  SlogP: 1.9075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496597  Sterimol/B1: 2.79147  Sterimol/B2: 3.31694  Sterimol/B3: 4.06604
  Sterimol/B4: 6.32893  Sterimol/L: 18.1032 
 
 Surface and Volume Properties
  Accessible surface: 558.154  Positive charged surface: 376.238  Negative charged surface: 181.916  Volume: 288.125
  Hydrophobic surface: 370.358  Hydrophilic surface: 187.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.