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ENAMINE-ZINC03315669

 MMsINC code: MMs01366756
Type: Neutral
Formula: C21H32N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C)c1cc(ccc1)C(=O)NC(C)C1C2CC(C1)CC2
InChI:   InChI=1/C21H31N3O3S/c1-15(20-13-16-6-7-17(20)12-16)22-21(25)18-4-3-5-19(14-18)28(26,27)24-10-8-23(2)9-11-24/h3-5,14-17,20H,6-13H2,1-2H3,(H,22,25)/p+1/t15-,16+,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.571 g/mol  logS: -4.38167  SlogP: 0.7601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105338  Sterimol/B1: 2.18229  Sterimol/B2: 2.97685  Sterimol/B3: 6.97909
  Sterimol/B4: 7.28123  Sterimol/L: 17.4262 
 
 Surface and Volume Properties
  Accessible surface: 658.844  Positive charged surface: 480.691  Negative charged surface: 178.153  Volume: 399.125
  Hydrophobic surface: 505.198  Hydrophilic surface: 153.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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


MMs01366757
ENAMINE-ZINC03315669