MMsINC Database Search


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MMsINC code: MMs01152187

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.646 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -4.07906	SlogP: 4.1327	Reactive groups: 0

Topological Properties
Globularity: 0.0927972	Sterimol/B1: 2.04551	Sterimol/B2: 3.19385	Sterimol/B3: 4.017
Sterimol/B4: 10.3757	Sterimol/L: 15.4489

Surface and Volume Properties
Accessible surface: 608.246	Positive charged surface: 333.723	Negative charged surface: 274.523	Volume: 354.25
Hydrophobic surface: 458.836	Hydrophilic surface: 149.41

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.