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NCID-ZINC01695694

 MMsINC code: MMs02326596
Type: Neutral
Formula: C17H20N2O7S
SMILES:   S(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H20N2O7S/c1-10-3-5-12(6-4-10)27(23,24)25-9-14-13(20)7-15(26-14)19-8-11(2)16(21)18-17(19)22/h3-6,8,13-15,20H,7,9H2,1-2H3,(H,18,21,22)/t13-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=40.8237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.42 g/mol  logS: -3.15896  SlogP: 0.63182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162806  Sterimol/B1: 2.32961  Sterimol/B2: 3.74883  Sterimol/B3: 7.45021
  Sterimol/B4: 7.52421  Sterimol/L: 16.4511 
 
 Surface and Volume Properties
  Accessible surface: 631.126  Positive charged surface: 359.585  Negative charged surface: 271.542  Volume: 338.5
  Hydrophobic surface: 397.41  Hydrophilic surface: 233.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.