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PUBCHEM-ZINC03662314

 MMsINC code: MMs03036270
Type: Ionized
Formula: C21H29ClN3S2+
SMILES:   Clc1cc(NC(=S)N(Cc2sccc2)CCC[NH+]2CCCCC2)ccc1C
InChI:   InChI=1/C21H28ClN3S2/c1-17-8-9-18(15-20(17)22)23-21(26)25(16-19-7-5-14-27-19)13-6-12-24-10-3-2-4-11-24/h5,7-9,14-15H,2-4,6,10-13,16H2,1H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.069 g/mol  logS: -6.07453  SlogP: 4.63422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669676  Sterimol/B1: 2.55131  Sterimol/B2: 3.77592  Sterimol/B3: 4.8693
  Sterimol/B4: 9.78293  Sterimol/L: 19.2176 
 
 Surface and Volume Properties
  Accessible surface: 719.679  Positive charged surface: 439.403  Negative charged surface: 280.276  Volume: 417.625
  Hydrophobic surface: 630.15  Hydrophilic surface: 89.529
 
 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:


MMs03036269
PUBCHEM-ZINC03662314