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IFLAB-ZINC04139394

 MMsINC code: MMs02021678
Type: Ionized
Formula: C21H31N3OS+2
SMILES:   s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C21H29N3OS/c1-4-23-10-12-24(13-11-23)20(19-9-6-14-26-19)17(3)22-21(25)18-8-5-7-16(2)15-18/h5-9,14-15,17,20H,4,10-13H2,1-3H3,(H,22,25)/p+2/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.565 g/mol  logS: -4.12976  SlogP: 0.81492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900117  Sterimol/B1: 2.79279  Sterimol/B2: 3.25818  Sterimol/B3: 5.39269
  Sterimol/B4: 9.4344  Sterimol/L: 18.2253 
 
 Surface and Volume Properties
  Accessible surface: 659.773  Positive charged surface: 448.805  Negative charged surface: 210.968  Volume: 393.75
  Hydrophobic surface: 555.204  Hydrophilic surface: 104.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02021677
IFLAB-ZINC04139394