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PUBCHEM-ZINC04830495

 MMsINC code: MMs03176693
Type: Neutral
Formula: C15H20N2O4S
SMILES:   S(C)c1nc2cc(C)c(cc2n1C1OC(CO)C(O)C1O)C
InChI:   InChI=1/C15H20N2O4S/c1-7-4-9-10(5-8(7)2)17(15(16-9)22-3)14-13(20)12(19)11(6-18)21-14/h4-5,11-14,18-20H,6H2,1-3H3/t11-,12+,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=90.6685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.401 g/mol  logS: -3.83416  SlogP: 1.08204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910796  Sterimol/B1: 4.09054  Sterimol/B2: 4.24358  Sterimol/B3: 4.95733
  Sterimol/B4: 5.71686  Sterimol/L: 14.471 
 
 Surface and Volume Properties
  Accessible surface: 549.41  Positive charged surface: 361.082  Negative charged surface: 188.328  Volume: 298.5
  Hydrophobic surface: 368.374  Hydrophilic surface: 181.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03176694
PUBCHEM-ZINC04830495