MMsINC Database Search


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MMsINC code: MMs01492503

Type: Neutral
Formula: C₁₈H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(CCCCC)C

InChI:

InChI=1/C18H30N2O3S/c1-5-8-9-11-15(4)19-18(21)16-12-10-13-17(14-16)24(22,23)20(6-2)7-3/h10,12-15H,5-9,11H2,1-4H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.262 kcal/mol

Physical Properties
Molecular Weight: 354.515 g/mol	logS: -4.50084	SlogP: 3.4157	Reactive groups: 0

Topological Properties
Globularity: 0.110144	Sterimol/B1: 2.52651	Sterimol/B2: 4.70322	Sterimol/B3: 5.52856
Sterimol/B4: 8.75309	Sterimol/L: 17.0164

Surface and Volume Properties
Accessible surface: 655.756	Positive charged surface: 435.281	Negative charged surface: 220.475	Volume: 359.75
Hydrophobic surface: 485.994	Hydrophilic surface: 169.762

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.