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IBS-ZINC06756216

 MMsINC code: MMs01968049
Type: Neutral
Formula: C16H23N3O2S2
SMILES:   s1c2c(nc(SCC)nc2N(CCO)C)c2c1CC(OC2)(C)C
InChI:   InChI=1/C16H23N3O2S2/c1-5-22-15-17-12-10-9-21-16(2,3)8-11(10)23-13(12)14(18-15)19(4)6-7-20/h20H,5-9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.511 g/mol  logS: -4.85086  SlogP: 3.34947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100003  Sterimol/B1: 2.18546  Sterimol/B2: 3.60127  Sterimol/B3: 4.51057
  Sterimol/B4: 10.809  Sterimol/L: 14.8885 
 
 Surface and Volume Properties
  Accessible surface: 599.08  Positive charged surface: 436.66  Negative charged surface: 162.419  Volume: 328.125
  Hydrophobic surface: 402.979  Hydrophilic surface: 196.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.