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CHEMDIV-ZINC06802506

 MMsINC code: MMs01029570
Type: Ionized
Formula: C16H24N3OS+
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCC[NH+]1CCCC1)C
InChI:   InChI=1/C16H23N3OS/c1-18-10-11-21-15-5-4-13(12-14(15)18)16(20)17-6-9-19-7-2-3-8-19/h4-5,12H,2-3,6-11H2,1H3,(H,17,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.454 g/mol  logS: -3.05454  SlogP: 0.637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363748  Sterimol/B1: 2.0461  Sterimol/B2: 3.05777  Sterimol/B3: 3.71784
  Sterimol/B4: 7.12889  Sterimol/L: 18.1952 
 
 Surface and Volume Properties
  Accessible surface: 578.302  Positive charged surface: 453.535  Negative charged surface: 124.767  Volume: 305.875
  Hydrophobic surface: 460.78  Hydrophilic surface: 117.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01029569
CHEMDIV-ZINC06802506