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IBS-ZINC02423495

 MMsINC code: MMs01859279
Type: Neutral
Formula: C19H29N3O2S2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SCCCC)nc2NCC(O)C
InChI:   InChI=1/C19H29N3O2S2/c1-5-7-8-25-18-21-16(20-10-12(3)23)15-13-9-19(4,6-2)24-11-14(13)26-17(15)22-18/h12,23H,5-11H2,1-4H3,(H,20,21,22)/t12-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=65.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.592 g/mol  logS: -6.76158  SlogP: 4.88397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330262  Sterimol/B1: 3.35844  Sterimol/B2: 3.42944  Sterimol/B3: 4.81034
  Sterimol/B4: 8.392  Sterimol/L: 19.5445 
 
 Surface and Volume Properties
  Accessible surface: 696.27  Positive charged surface: 476.261  Negative charged surface: 214.34  Volume: 376.625
  Hydrophobic surface: 475.212  Hydrophilic surface: 221.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.