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IFLAB-ZINC02712696

 MMsINC code: MMs01999610
Type: Neutral
Formula: C21H29ClN4S+2
SMILES:   Clc1ccccc1NC(=S)NC(C([NH+]1CC[NH+](CC1)C)c1ccccc1)C
InChI:   InChI=1/C21H27ClN4S/c1-16(23-21(27)24-19-11-7-6-10-18(19)22)20(17-8-4-3-5-9-17)26-14-12-25(2)13-15-26/h3-11,16,20H,12-15H2,1-2H3,(H2,23,24,27)/p+2/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.01 g/mol  logS: -5.37007  SlogP: 1.2649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913028  Sterimol/B1: 2.23826  Sterimol/B2: 4.92671  Sterimol/B3: 6.25897
  Sterimol/B4: 6.94218  Sterimol/L: 18.4216 
 
 Surface and Volume Properties
  Accessible surface: 676.219  Positive charged surface: 437.639  Negative charged surface: 238.58  Volume: 408.5
  Hydrophobic surface: 547.044  Hydrophilic surface: 129.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01999611
IFLAB-ZINC02712696


MMs01999612
IFLAB-ZINC02712696