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PUBCHEM-ZINC06578588

 MMsINC code: MMs03806134
Type: Neutral
Formula: C17H18N4O4S2
SMILES:   S1CCN=C1N\C=C(/NC(=O)c1ccccc1)\C(=O)N1CSCC1C(O)=O
InChI:   InChI=1/C17H18N4O4S2/c22-14(11-4-2-1-3-5-11)20-12(8-19-17-18-6-7-27-17)15(23)21-10-26-9-13(21)16(24)25/h1-5,8,13H,6-7,9-10H2,(H,18,19)(H,20,22)(H,24,25)/b12-8+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.487 g/mol  logS: -4.24179  SlogP: 0.9363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633654  Sterimol/B1: 3.83415  Sterimol/B2: 4.15219  Sterimol/B3: 4.50617
  Sterimol/B4: 8.18854  Sterimol/L: 16.5946 
 
 Surface and Volume Properties
  Accessible surface: 635.529  Positive charged surface: 370.639  Negative charged surface: 264.89  Volume: 350.375
  Hydrophobic surface: 398.344  Hydrophilic surface: 237.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03806135
PUBCHEM-ZINC06578588