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IBS-ZINC02211122

 MMsINC code: MMs01804042
Type: Neutral
Formula: C18H27N3O2S2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SC(C)C)nc2NCC(O)C
InChI:   InChI=1/C18H27N3O2S2/c1-6-18(5)7-12-13(9-23-18)25-16-14(12)15(19-8-11(4)22)20-17(21-16)24-10(2)3/h10-11,22H,6-9H2,1-5H3,(H,19,20,21)/t11-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.565 g/mol  logS: -6.3718  SlogP: 4.49227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552021  Sterimol/B1: 3.25408  Sterimol/B2: 3.41586  Sterimol/B3: 3.97831
  Sterimol/B4: 9.211  Sterimol/L: 17.2496 
 
 Surface and Volume Properties
  Accessible surface: 646.161  Positive charged surface: 429.812  Negative charged surface: 211.155  Volume: 360
  Hydrophobic surface: 420.587  Hydrophilic surface: 225.574
 
 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.