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PUBCHEM-ZINC05490938

 MMsINC code: MMs03285439
Type: Neutral
Formula: C16H15N3O3S2
SMILES:   s1ccc(NC(=O)CSc2[nH]c3c(n2)c(ccc3)C)c1C(OC)=O
InChI:   InChI=1/C16H15N3O3S2/c1-9-4-3-5-10-13(9)19-16(18-10)24-8-12(20)17-11-6-7-23-14(11)15(21)22-2/h3-7H,8H2,1-2H3,(H,17,20)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -5.77302  SlogP: 3.45022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00592537  Sterimol/B1: 2.39112  Sterimol/B2: 2.49882  Sterimol/B3: 2.55315
  Sterimol/B4: 7.86118  Sterimol/L: 17.9546 
 
 Surface and Volume Properties
  Accessible surface: 607.457  Positive charged surface: 352.572  Negative charged surface: 254.885  Volume: 315.125
  Hydrophobic surface: 457.408  Hydrophilic surface: 150.049
 
 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: no related molecules available.