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IBS-ZINC05297958

 MMsINC code: MMs01937079
Type: Neutral
Formula: C17H21N3O5S
SMILES:   s1c2cc(ccc2nc1NC(=O)C(OC)=O)C(OCCN(CC)CC)=O
InChI:   InChI=1/C17H21N3O5S/c1-4-20(5-2)8-9-25-15(22)11-6-7-12-13(10-11)26-17(18-12)19-14(21)16(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=91.5613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -4.21603  SlogP: 1.9064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203791  Sterimol/B1: 2.56264  Sterimol/B2: 4.32621  Sterimol/B3: 4.70915
  Sterimol/B4: 5.41471  Sterimol/L: 21.1148 
 
 Surface and Volume Properties
  Accessible surface: 661.882  Positive charged surface: 437.016  Negative charged surface: 224.866  Volume: 343.875
  Hydrophobic surface: 455.337  Hydrophilic surface: 206.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01937080
IBS-ZINC05297958