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PUBCHEM-ZINC00539222

 MMsINC code: MMs02700827
Type: Neutral
Formula: C13H19N3O2S2
SMILES:   S(=O)(=O)(N)c1ccc(NC(=S)N2CC(CCC2)C)cc1
InChI:   InChI=1/C13H19N3O2S2/c1-10-3-2-8-16(9-10)13(19)15-11-4-6-12(7-5-11)20(14,17)18/h4-7,10H,2-3,8-9H2,1H3,(H,15,19)(H2,14,17,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.446 g/mol  logS: -3.95831  SlogP: 1.7627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11353  Sterimol/B1: 3.00955  Sterimol/B2: 3.61682  Sterimol/B3: 4.64065
  Sterimol/B4: 5.65411  Sterimol/L: 15.6565 
 
 Surface and Volume Properties
  Accessible surface: 531.544  Positive charged surface: 312.693  Negative charged surface: 218.851  Volume: 280.625
  Hydrophobic surface: 300.124  Hydrophilic surface: 231.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02700828
PUBCHEM-ZINC00539222