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FDA-ZINC03830204

 MMsINC code: MMs01725984
Type: Ionized
Formula: C15H22N3O3S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2\N=C/N1CCCCCC1
InChI:   InChI=1/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/p-1/b16-9-/t10-,11+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.92124e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.425 g/mol  logS: -2.75167  SlogP: 0.0715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898354  Sterimol/B1: 2.7834  Sterimol/B2: 3.40575  Sterimol/B3: 5.0782
  Sterimol/B4: 5.25389  Sterimol/L: 14.9831 
 
 Surface and Volume Properties
  Accessible surface: 536.896  Positive charged surface: 334.659  Negative charged surface: 185.329  Volume: 306.5
  Hydrophobic surface: 333.65  Hydrophilic surface: 203.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01725983
FDA-ZINC03830204