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IBS-ZINC02435198

 MMsINC code: MMs01863276
Type: Neutral
Formula: C18H27N3O2S2
SMILES:   s1c2c(CC(OC2)(C)C)c2c1nc(SCCCC)nc2NCC(O)C
InChI:   InChI=1/C18H27N3O2S2/c1-5-6-7-24-17-20-15(19-9-11(2)22)14-12-8-18(3,4)23-10-13(12)25-16(14)21-17/h11,22H,5-10H2,1-4H3,(H,19,20,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.565 g/mol  logS: -6.55981  SlogP: 4.49387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317623  Sterimol/B1: 3.08664  Sterimol/B2: 3.33974  Sterimol/B3: 5.80275
  Sterimol/B4: 7.41399  Sterimol/L: 18.1833 
 
 Surface and Volume Properties
  Accessible surface: 666.271  Positive charged surface: 455.415  Negative charged surface: 205.48  Volume: 364.25
  Hydrophobic surface: 448.806  Hydrophilic surface: 217.465
 
 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.