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OAKWOOD-ZINC02599646

 MMsINC code: MMs02547441
Type: Tautomer
Formula: C16H20ClN4S+3
SMILES:   Clc1ccc(cc1)-c1[nH+]c2SC=Cn2c1C[NH+]1CC[NH2+]CC1
InChI:   InChI=1/C16H17ClN4S/c17-13-3-1-12(2-4-13)15-14(11-20-7-5-18-6-8-20)21-9-10-22-16(21)19-15/h1-4,9-10,18H,5-8,11H2/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.883 g/mol  logS: -4.09515  SlogP: 0.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209809  Sterimol/B1: 2.5438  Sterimol/B2: 5.01232  Sterimol/B3: 5.60303
  Sterimol/B4: 8.17798  Sterimol/L: 12.4482 
 
 Surface and Volume Properties
  Accessible surface: 558.628  Positive charged surface: 367.07  Negative charged surface: 191.557  Volume: 313.5
  Hydrophobic surface: 431.177  Hydrophilic surface: 127.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs02547440
OAKWOOD-ZINC02599646