MMsINC Database Search


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MMsINC code: MMs01500721

Type: Neutral
Formula: C₂₁H₂₇NO₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C21H27NO5S/c1-5-22(6-2)28(24,25)20-15-18(10-7-16(20)3)21(23)27-14-13-17-8-11-19(26-4)12-9-17/h7-12,15H,5-6,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7572 kcal/mol

Physical Properties
Molecular Weight: 405.515 g/mol	logS: -4.37481	SlogP: 3.43359	Reactive groups: 0

Topological Properties
Globularity: 0.0593161	Sterimol/B1: 2.50063	Sterimol/B2: 3.13962	Sterimol/B3: 6.11223
Sterimol/B4: 7.77922	Sterimol/L: 19.2025

Surface and Volume Properties
Accessible surface: 701.412	Positive charged surface: 458.829	Negative charged surface: 242.583	Volume: 389.25
Hydrophobic surface: 573.751	Hydrophilic surface: 127.661

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.