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PUBCHEM-ZINC03662382

 MMsINC code: MMs03036352
Type: Ionized
Formula: C21H29ClN3OS+
SMILES:   Clc1ccc(NC(=S)N(Cc2occc2)CC[NH+]2CCCCCC2)cc1C
InChI:   InChI=1/C21H28ClN3OS/c1-17-15-18(8-9-20(17)22)23-21(27)25(16-19-7-6-14-26-19)13-12-24-10-4-2-3-5-11-24/h6-9,14-15H,2-5,10-13,16H2,1H3,(H,23,27)/p+1

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Potential Energy
Epot(MMFF94)=61.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.002 g/mol  logS: -6.01943  SlogP: 4.16572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662605  Sterimol/B1: 1.97374  Sterimol/B2: 3.63455  Sterimol/B3: 4.33949
  Sterimol/B4: 11.4885  Sterimol/L: 18.8146 
 
 Surface and Volume Properties
  Accessible surface: 690.566  Positive charged surface: 418.685  Negative charged surface: 271.881  Volume: 403.25
  Hydrophobic surface: 618.581  Hydrophilic surface: 71.985
 
 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:


MMs03036351
PUBCHEM-ZINC03662382