MMsINC Database Search


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MMsINC code: MMs01524034

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C1CCC1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H26N2O3S/c1-14(2)15-6-8-17(9-7-15)24(22,23)20-12-10-19(11-13-20)18(21)16-4-3-5-16/h6-9,14,16H,3-5,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0055 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.8423	SlogP: 2.443	Reactive groups: 0

Topological Properties
Globularity: 0.0763612	Sterimol/B1: 3.9335	Sterimol/B2: 3.97599	Sterimol/B3: 4.09902
Sterimol/B4: 5.23811	Sterimol/L: 18.7744

Surface and Volume Properties
Accessible surface: 611.038	Positive charged surface: 293.742	Negative charged surface: 162.902	Volume: 338.375
Hydrophobic surface: 488.858	Hydrophilic surface: 122.18

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.