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ANALYTICONDISCOVERY-ZINC08296746

 MMsINC code: MMs00039540
Type: Neutral
Formula: C16H15N3O2S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC3N)C2=O)cc1
InChI:   InChI=1/C16H15N3O2S/c17-12-3-5-19-14(12)15(20)18-13-2-1-9(7-11(13)16(19)21)10-4-6-22-8-10/h1-2,4,6-8,12,14H,3,5,17H2,(H,18,20)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -3.89805  SlogP: 1.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667003  Sterimol/B1: 3.10706  Sterimol/B2: 3.16888  Sterimol/B3: 4.02069
  Sterimol/B4: 5.81106  Sterimol/L: 15.3612 
 
 Surface and Volume Properties
  Accessible surface: 514.806  Positive charged surface: 282.703  Negative charged surface: 232.103  Volume: 279.375
  Hydrophobic surface: 365.722  Hydrophilic surface: 149.084
 
 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


MMs00039541
ANALYTICONDISCOVERY-ZINC08296746