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ENAMINE-ZINC05017318

 MMsINC code: MMs01575139
Type: Neutral
Formula: C15H19N5O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(=O)NC2CCCCC2)[nH]n1
InChI:   InChI=1/C15H19N5O2S2/c21-12(17-14(22)16-10-5-2-1-3-6-10)9-24-15-18-13(19-20-15)11-7-4-8-23-11/h4,7-8,10H,1-3,5-6,9H2,(H,18,19,20)(H2,16,17,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.482 g/mol  logS: -5.78697  SlogP: 2.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200984  Sterimol/B1: 3.26335  Sterimol/B2: 3.49769  Sterimol/B3: 3.59322
  Sterimol/B4: 7.0309  Sterimol/L: 20.7068 
 
 Surface and Volume Properties
  Accessible surface: 625.911  Positive charged surface: 387.617  Negative charged surface: 238.294  Volume: 324
  Hydrophobic surface: 415.379  Hydrophilic surface: 210.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.