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IBS-ZINC01857038

 MMsINC code: MMs01778989
Type: Neutral
Formula: C19H29N3OS
SMILES:   s1c2CC(CCc2c2c1N=C(N(N)C2=O)CCCCC)C(C)(C)C
InChI:   InChI=1/C19H29N3OS/c1-5-6-7-8-15-21-17-16(18(23)22(15)20)13-10-9-12(19(2,3)4)11-14(13)24-17/h12H,5-11,20H2,1-4H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.527 g/mol  logS: -7.04087  SlogP: 4.83884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268706  Sterimol/B1: 2.56337  Sterimol/B2: 3.43629  Sterimol/B3: 3.48913
  Sterimol/B4: 7.08731  Sterimol/L: 19.4032 
 
 Surface and Volume Properties
  Accessible surface: 616.907  Positive charged surface: 434.674  Negative charged surface: 182.233  Volume: 351
  Hydrophobic surface: 451.458  Hydrophilic surface: 165.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.