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PUBCHEM-ZINC00481383

 MMsINC code: MMs02690156
Type: Neutral
Formula: C14H24N4O2S
SMILES:   S(=O)(=O)(NCC)c1cccnc1N1CCN(CC1)C(C)C
InChI:   InChI=1/C14H24N4O2S/c1-4-16-21(19,20)13-6-5-7-15-14(13)18-10-8-17(9-11-18)12(2)3/h5-7,12,16H,4,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.438 g/mol  logS: -1.23175  SlogP: 0.9102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133166  Sterimol/B1: 2.17663  Sterimol/B2: 2.8404  Sterimol/B3: 5.0067
  Sterimol/B4: 9.07074  Sterimol/L: 13.5848 
 
 Surface and Volume Properties
  Accessible surface: 525.856  Positive charged surface: 377.004  Negative charged surface: 148.852  Volume: 299.5
  Hydrophobic surface: 386.913  Hydrophilic surface: 138.943
 
 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


MMs02690157
PUBCHEM-ZINC00481383