MMsINC Database Search


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MMsINC code: MMs02058675

Type: Neutral
Formula: C₂₁H₂₁NO₄S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C21H21NO4S2/c1-15-8-10-18(11-9-15)28(24,25)20(19-7-4-12-27-19)14-22-21(23)16-5-3-6-17(13-16)26-2/h3-13,20H,14H2,1-2H3,(H,22,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4916 kcal/mol

Physical Properties
Molecular Weight: 415.534 g/mol	logS: -5.56491	SlogP: 4.10562	Reactive groups: 0

Topological Properties
Globularity: 0.0336234	Sterimol/B1: 2.26876	Sterimol/B2: 3.60578	Sterimol/B3: 4.13966
Sterimol/B4: 8.49034	Sterimol/L: 19.8422

Surface and Volume Properties
Accessible surface: 660.188	Positive charged surface: 375.703	Negative charged surface: 284.485	Volume: 376.75
Hydrophobic surface: 571.104	Hydrophilic surface: 89.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.