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PUBCHEM-ZINC06578588

 MMsINC code: MMs03806135
Type: Ionized
Formula: C17H17N4O4S2-
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)/p-1/b12-8+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.479 g/mol  logS: -4.50224  SlogP: -0.3984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726014  Sterimol/B1: 3.8191  Sterimol/B2: 4.47001  Sterimol/B3: 4.75084
  Sterimol/B4: 7.94921  Sterimol/L: 16.6472 
 
 Surface and Volume Properties
  Accessible surface: 627.027  Positive charged surface: 344.067  Negative charged surface: 282.96  Volume: 346.25
  Hydrophobic surface: 396.813  Hydrophilic surface: 230.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03806134
PUBCHEM-ZINC06578588