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CHEMDIV-ZINC04598412

 MMsINC code: MMs00938989
Type: Neutral
Formula: C18H25N3O4S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCCOC(C)C)CS(=O)(=O)C2
InChI:   InChI=1/C18H25N3O4S2/c1-12(2)25-9-3-8-19-17(22)13-4-6-14(7-5-13)20-18-21-15-10-27(23,24)11-16(15)26-18/h4-7,12,15-16H,3,8-11H2,1-2H3,(H,19,22)(H,20,21)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=73.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.547 g/mol  logS: -4.28339  SlogP: 1.9118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215171  Sterimol/B1: 2.37147  Sterimol/B2: 4.58228  Sterimol/B3: 4.73627
  Sterimol/B4: 6.32708  Sterimol/L: 21.498 
 
 Surface and Volume Properties
  Accessible surface: 708.112  Positive charged surface: 437.69  Negative charged surface: 270.422  Volume: 371.5
  Hydrophobic surface: 467.165  Hydrophilic surface: 240.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.