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IFLAB-ZINC03027758

 MMsINC code: MMs02004899
Type: Neutral
Formula: C15H23N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCCC
InChI:   InChI=1/C15H23N3O5S2/c1-2-3-7-16-14(19)15(20)17-11-12-18(8-5-9-23-12)25(21,22)13-6-4-10-24-13/h4,6,10,12H,2-3,5,7-9,11H2,1H3,(H,16,19)(H,17,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=85.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.497 g/mol  logS: -3.02677  SlogP: 0.5177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739278  Sterimol/B1: 3.47048  Sterimol/B2: 4.23006  Sterimol/B3: 5.62318
  Sterimol/B4: 6.3702  Sterimol/L: 17.126 
 
 Surface and Volume Properties
  Accessible surface: 629.677  Positive charged surface: 412.733  Negative charged surface: 216.944  Volume: 338.25
  Hydrophobic surface: 489.242  Hydrophilic surface: 140.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.