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ENAMINE-ZINC05017403

 MMsINC code: MMs01575189
Type: Neutral
Formula: C14H17N5O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(=O)NC2CCCC2)[nH]n1
InChI:   InChI=1/C14H17N5O2S2/c20-11(16-13(21)15-9-4-1-2-5-9)8-23-14-17-12(18-19-14)10-6-3-7-22-10/h3,6-7,9H,1-2,4-5,8H2,(H,17,18,19)(H2,15,16,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.455 g/mol  logS: -5.27175  SlogP: 2.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184736  Sterimol/B1: 3.23404  Sterimol/B2: 3.48556  Sterimol/B3: 3.59528
  Sterimol/B4: 7.10944  Sterimol/L: 19.5492 
 
 Surface and Volume Properties
  Accessible surface: 610.337  Positive charged surface: 368.27  Negative charged surface: 242.066  Volume: 308.125
  Hydrophobic surface: 400.58  Hydrophilic surface: 209.757
 
 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.