MMsINC Database Search


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MMsINC code: MMs00515499

Type: Neutral
Formula: C₂₀H₂₃NO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)(C(OC)=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H23NO4S/c1-16-8-10-18(11-9-16)26(23,24)21-14-12-20(13-15-21,19(22)25-2)17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6172 kcal/mol

Physical Properties
Molecular Weight: 373.473 g/mol	logS: -4.3114	SlogP: 2.89052	Reactive groups: 0

Topological Properties
Globularity: 0.150361	Sterimol/B1: 3.43751	Sterimol/B2: 4.24038	Sterimol/B3: 4.51729
Sterimol/B4: 7.1878	Sterimol/L: 15.2797

Surface and Volume Properties
Accessible surface: 603.67	Positive charged surface: 372.931	Negative charged surface: 230.739	Volume: 348.5
Hydrophobic surface: 529.365	Hydrophilic surface: 74.305

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.