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IBS-ZINC02413725

 MMsINC code: MMs01856117
Type: Neutral
Formula: C17H25N3OS2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SC)nc2N(CC)CC
InChI:   InChI=1/C17H25N3OS2/c1-6-17(4)9-11-12(10-21-17)23-15-13(11)14(20(7-2)8-3)18-16(19-15)22-5/h6-10H2,1-5H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.539 g/mol  logS: -6.37808  SlogP: 4.76717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107636  Sterimol/B1: 3.54929  Sterimol/B2: 3.83834  Sterimol/B3: 5.63837
  Sterimol/B4: 5.68285  Sterimol/L: 15.7311 
 
 Surface and Volume Properties
  Accessible surface: 579.816  Positive charged surface: 366.63  Negative charged surface: 209.252  Volume: 337
  Hydrophobic surface: 407.889  Hydrophilic surface: 171.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.