MMsINC Database Search


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MMsINC code: MMs00863590

Type: Neutral
Formula: C₂₀H₂₁NO₄S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(=O)C)cc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H21NO4S/c1-12(2)15-5-8-17(9-6-15)26(23,24)21-16-7-10-19-18(11-16)20(13(3)22)14(4)25-19/h5-12,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6593 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -6.62207	SlogP: 4.86802	Reactive groups: 0

Topological Properties
Globularity: 0.159548	Sterimol/B1: 2.8194	Sterimol/B2: 3.23665	Sterimol/B3: 6.15002
Sterimol/B4: 7.85706	Sterimol/L: 15.3995

Surface and Volume Properties
Accessible surface: 627.393	Positive charged surface: 352.869	Negative charged surface: 270.616	Volume: 346.125
Hydrophobic surface: 462.187	Hydrophilic surface: 165.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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.