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ENAMINE-ZINC03354252

 MMsINC code: MMs01391576
Type: Neutral
Formula: C21H28N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H27N3O3S/c1-17-8-10-20(11-9-17)28(26,27)24-14-12-23(13-15-24)16-21(25)22-18(2)19-6-4-3-5-7-19/h3-11,18H,12-16H2,1-2H3,(H,22,25)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.539 g/mol  logS: -4.06238  SlogP: 0.85712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110754  Sterimol/B1: 2.04056  Sterimol/B2: 4.03341  Sterimol/B3: 4.21841
  Sterimol/B4: 9.18957  Sterimol/L: 17.0214 
 
 Surface and Volume Properties
  Accessible surface: 678.465  Positive charged surface: 434.797  Negative charged surface: 243.668  Volume: 394.125
  Hydrophobic surface: 544.474  Hydrophilic surface: 133.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01391577
ENAMINE-ZINC03354252