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ANALYTICONDISCOVERY-ZINC08296717

 MMsINC code: MMs00039527
Type: Neutral
Formula: C16H15N3O2S
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CCC3N)C2=O)cc1
InChI:   InChI=1/C16H15N3O2S/c17-11-5-6-19-14(11)15(20)18-12-4-3-9(8-10(12)16(19)21)13-2-1-7-22-13/h1-4,7-8,11,14H,5-6,17H2,(H,18,20)/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -3.86685  SlogP: 1.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629943  Sterimol/B1: 3.31419  Sterimol/B2: 3.92044  Sterimol/B3: 4.02666
  Sterimol/B4: 5.05624  Sterimol/L: 15.3208 
 
 Surface and Volume Properties
  Accessible surface: 518.408  Positive charged surface: 296.565  Negative charged surface: 221.843  Volume: 281.5
  Hydrophobic surface: 366.437  Hydrophilic surface: 151.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00039528
ANALYTICONDISCOVERY-ZINC08296717