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IBS-ZINC00314449

 MMsINC code: MMs01734757
Type: Neutral
Formula: C12H18N4O2S2
SMILES:   S(=O)(=O)(N)c1ccc(NC(=S)N2CCN(CC2)C)cc1
InChI:   InChI=1/C12H18N4O2S2/c1-15-6-8-16(9-7-15)12(19)14-10-2-4-11(5-3-10)20(13,17)18/h2-5H,6-9H2,1H3,(H,14,19)(H2,13,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.434 g/mol  logS: -3.04912  SlogP: 0.2782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10708  Sterimol/B1: 2.51017  Sterimol/B2: 3.91753  Sterimol/B3: 3.94535
  Sterimol/B4: 7.5647  Sterimol/L: 15.1393 
 
 Surface and Volume Properties
  Accessible surface: 524.007  Positive charged surface: 338.627  Negative charged surface: 185.38  Volume: 275.75
  Hydrophobic surface: 309.622  Hydrophilic surface: 214.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01734758
IBS-ZINC00314449