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IBS-ZINC05180318

 MMsINC code: MMs01927999
Type: Neutral
Formula: C16H23N3O2S2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SC)nc2NCCCO
InChI:   InChI=1/C16H23N3O2S2/c1-4-16(2)8-10-11(9-21-16)23-14-12(10)13(17-6-5-7-20)18-15(19-14)22-3/h20H,4-9H2,1-3H3,(H,17,18,19)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.511 g/mol  logS: -5.59194  SlogP: 3.71527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559279  Sterimol/B1: 2.97674  Sterimol/B2: 3.49126  Sterimol/B3: 6.54198
  Sterimol/B4: 7.3811  Sterimol/L: 15.0213 
 
 Surface and Volume Properties
  Accessible surface: 605.086  Positive charged surface: 401.101  Negative charged surface: 198.841  Volume: 326
  Hydrophobic surface: 407.539  Hydrophilic surface: 197.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.