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IBS-ZINC06665057

 MMsINC code: MMs01964097
Type: Neutral
Formula: C15H21N3O4S
SMILES:   s1c2NC(=O)N(CCCN(CC)CC)C(=O)c2c(C)c1C(O)=O
InChI:   InChI=1/C15H21N3O4S/c1-4-17(5-2)7-6-8-18-13(19)10-9(3)11(14(20)21)23-12(10)16-15(18)22/h4-8H2,1-3H3,(H,16,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=15.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.416 g/mol  logS: -2.83379  SlogP: 2.47432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809529  Sterimol/B1: 2.18247  Sterimol/B2: 3.83254  Sterimol/B3: 5.43158
  Sterimol/B4: 5.92311  Sterimol/L: 16.8235 
 
 Surface and Volume Properties
  Accessible surface: 582.198  Positive charged surface: 373.754  Negative charged surface: 208.444  Volume: 307.125
  Hydrophobic surface: 359.398  Hydrophilic surface: 222.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.