MMsINC Database Search


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MMsINC code: MMs01141176

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(Oc1ccc(cc1)CN(Cc1ccccc1)C(=O)CC)(=O)(=O)C

InChI:

InChI=1/C18H21NO4S/c1-3-18(20)19(13-15-7-5-4-6-8-15)14-16-9-11-17(12-10-16)23-24(2,21)22/h4-12H,3,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3021 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -3.67552	SlogP: 3.4966	Reactive groups: 0

Topological Properties
Globularity: 0.0615535	Sterimol/B1: 2.24501	Sterimol/B2: 3.21294	Sterimol/B3: 3.58335
Sterimol/B4: 8.8393	Sterimol/L: 16.8063

Surface and Volume Properties
Accessible surface: 584.547	Positive charged surface: 319.965	Negative charged surface: 264.582	Volume: 324.625
Hydrophobic surface: 446.648	Hydrophilic surface: 137.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.