MMsINC Database Search


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MMsINC code: MMs00180092

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)N1CCCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H26N2O3S/c1-15-8-10-16(11-9-15)24(22,23)20-14-6-7-17(20)18(21)19-12-4-2-3-5-13-19/h8-11,17H,2-7,12-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9099 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.34724	SlogP: 2.55072	Reactive groups: 0

Topological Properties
Globularity: 0.170251	Sterimol/B1: 2.7434	Sterimol/B2: 3.38876	Sterimol/B3: 5.22918
Sterimol/B4: 8.77405	Sterimol/L: 13.7079

Surface and Volume Properties
Accessible surface: 561.668	Positive charged surface: 381.258	Negative charged surface: 180.41	Volume: 336.25
Hydrophobic surface: 504.497	Hydrophilic surface: 57.171

Pharmacophoric Properties
Hydrogen bond donors: 0	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.