MMsINC Database Search


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MMsINC code: MMs02854070

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(=O)(=O)(C(C(OCCN(C)C)=O)(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C20H25NO4S/c1-4-26(23,24)20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)25-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.939 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -3.87078	SlogP: 2.7812	Reactive groups: 0

Topological Properties
Globularity: 0.251328	Sterimol/B1: 2.48986	Sterimol/B2: 2.64522	Sterimol/B3: 5.87243
Sterimol/B4: 10.3331	Sterimol/L: 14.9223

Surface and Volume Properties
Accessible surface: 612.065	Positive charged surface: 415.572	Negative charged surface: 196.493	Volume: 359.25
Hydrophobic surface: 539.606	Hydrophilic surface: 72.459

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

MMs02854071
PUBCHEM-ZINC02018416