MMsINC Database Search


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MMsINC code: MMs00177331

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(CC)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C18H28N2O4S/c1-5-14(3)19-18(21)15-8-10-20(11-9-15)25(22,23)16-6-7-17(24-4)13(2)12-16/h6-7,12,14-15H,5,8-11H2,1-4H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5194 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -2.84691	SlogP: 2.31902	Reactive groups: 0

Topological Properties
Globularity: 0.0707081	Sterimol/B1: 1.99485	Sterimol/B2: 3.19847	Sterimol/B3: 5.64676
Sterimol/B4: 6.75956	Sterimol/L: 18.7593

Surface and Volume Properties
Accessible surface: 646.695	Positive charged surface: 454.036	Negative charged surface: 192.659	Volume: 353.875
Hydrophobic surface: 520.206	Hydrophilic surface: 126.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.