MMsINC Database Search


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MMsINC code: MMs02669124

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C18H23NO3S/c1-4-19(5-2)23(20,21)18-13-9-16(10-14-18)15-7-11-17(12-8-15)22-6-3/h7-14H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5988 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.75683	SlogP: 3.7828	Reactive groups: 0

Topological Properties
Globularity: 0.0442832	Sterimol/B1: 2.29596	Sterimol/B2: 2.44953	Sterimol/B3: 5.47762
Sterimol/B4: 5.91715	Sterimol/L: 18.8273

Surface and Volume Properties
Accessible surface: 593.17	Positive charged surface: 349.835	Negative charged surface: 232.404	Volume: 327.625
Hydrophobic surface: 468.991	Hydrophilic surface: 124.179

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.