MMsINC Database Search


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MMsINC code: MMs01003501

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc2CC(N(c2cc1)C(=O)CC)C

InChI:

InChI=1/C18H26N2O3S/c1-3-18(21)20-13(2)11-14-12-16(9-10-17(14)20)24(22,23)19-15-7-5-4-6-8-15/h9-10,12-13,15,19H,3-8,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8866 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.51031	SlogP: 2.98517	Reactive groups: 0

Topological Properties
Globularity: 0.12257	Sterimol/B1: 3.09938	Sterimol/B2: 4.04207	Sterimol/B3: 5.87894
Sterimol/B4: 6.86886	Sterimol/L: 15.6866

Surface and Volume Properties
Accessible surface: 590.529	Positive charged surface: 397.836	Negative charged surface: 192.693	Volume: 334.5
Hydrophobic surface: 447.916	Hydrophilic surface: 142.613

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.