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AURORAFEINCHEMIE-ZINC06739146

 MMsINC code: MMs00480585
Type: Neutral
Formula: C17H23N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)NC(CC)C)CS(=O)(=O)C2
InChI:   InChI=1/C17H23N3O3S2/c1-3-11(2)18-16(21)8-12-4-6-13(7-5-12)19-17-20-14-9-25(22,23)10-15(14)24-17/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)/t11-,14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -4.20222  SlogP: 1.82407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040297  Sterimol/B1: 3.12878  Sterimol/B2: 3.29971  Sterimol/B3: 3.82757
  Sterimol/B4: 5.38166  Sterimol/L: 20.156 
 
 Surface and Volume Properties
  Accessible surface: 640.838  Positive charged surface: 404.363  Negative charged surface: 236.475  Volume: 343
  Hydrophobic surface: 427.395  Hydrophilic surface: 213.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.