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ASINEX-ZINC02316375

 MMsINC code: MMs00268734
Type: Neutral
Formula: C16H17N3O2S3
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=S)NC(=O)c1sccc1)C
InChI:   InChI=1/C16H17N3O2S3/c1-8-4-5-9-11(7-8)24-15(12(9)13(17)20)19-16(22)18-14(21)10-3-2-6-23-10/h2-3,6,8H,4-5,7H2,1H3,(H2,17,20)(H2,18,19,21,22)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.529 g/mol  logS: -6.44619  SlogP: 3.16004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170064  Sterimol/B1: 2.47565  Sterimol/B2: 2.99739  Sterimol/B3: 3.13816
  Sterimol/B4: 7.51409  Sterimol/L: 18.9322 
 
 Surface and Volume Properties
  Accessible surface: 601.212  Positive charged surface: 335.321  Negative charged surface: 265.891  Volume: 324.25
  Hydrophobic surface: 379.721  Hydrophilic surface: 221.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.