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ENAMINE-ZINC05691252

 MMsINC code: MMs01634019
Type: Neutral
Formula: C14H22N4O2S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=S)N2CCN(CC2)C)ccc1
InChI:   InChI=1/C14H22N4O2S2/c1-16(2)22(19,20)13-6-4-5-12(11-13)15-14(21)18-9-7-17(3)8-10-18/h4-6,11H,7-10H2,1-3H3,(H,15,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.488 g/mol  logS: -2.73607  SlogP: 0.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867482  Sterimol/B1: 2.97912  Sterimol/B2: 3.22001  Sterimol/B3: 5.61924
  Sterimol/B4: 6.0607  Sterimol/L: 17.0553 
 
 Surface and Volume Properties
  Accessible surface: 578.797  Positive charged surface: 415.421  Negative charged surface: 163.376  Volume: 315.375
  Hydrophobic surface: 437.972  Hydrophilic surface: 140.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01634020
ENAMINE-ZINC05691252