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PUBCHEM-ZINC06160439

 MMsINC code: MMs03571689
Type: Neutral
Formula: C7H14N4O2S
SMILES:   S(=O)(=O)(N(C)C)NCCc1[nH]cnc1
InChI:   InChI=1/C7H14N4O2S/c1-11(2)14(12,13)10-4-3-7-5-8-6-9-7/h5-6,10H,3-4H2,1-2H3,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.3618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.281 g/mol  logS: 0.24162  SlogP: -0.65183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134345  Sterimol/B1: 2.37534  Sterimol/B2: 3.4363  Sterimol/B3: 4.37367
  Sterimol/B4: 4.82048  Sterimol/L: 12.3507 
 
 Surface and Volume Properties
  Accessible surface: 421.64  Positive charged surface: 338.072  Negative charged surface: 83.5679  Volume: 194.625
  Hydrophobic surface: 291.823  Hydrophilic surface: 129.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03571690
PUBCHEM-ZINC06160439