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IBS-ZINC02116789

 MMsINC code: MMs01788965
Type: Neutral
Formula: C19H26N2O4S
SMILES:   S1C2N(C(C(=O)NCCCC)C1(C)C)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C19H26N2O4S/c1-6-7-10-20-16(22)15-19(2,3)26-18-11-8-9-12(24-4)14(25-5)13(11)17(23)21(15)18/h8-9,15,18H,6-7,10H2,1-5H3,(H,20,22)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.493 g/mol  logS: -4.54082  SlogP: 3.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476629  Sterimol/B1: 3.25614  Sterimol/B2: 3.51818  Sterimol/B3: 4.35911
  Sterimol/B4: 7.28259  Sterimol/L: 19.3658 
 
 Surface and Volume Properties
  Accessible surface: 642.973  Positive charged surface: 473.79  Negative charged surface: 169.184  Volume: 360.375
  Hydrophobic surface: 494.41  Hydrophilic surface: 148.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.