MMsINC Database Search


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MMsINC code: MMs02357286

Type: Neutral
Formula: C₂₀H₂₃NO₄S

SMILES:

S(C)C1=CC=C2C(=CC1=O)C(N)CCc1c2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H23NO4S/c1-23-16-9-11-5-7-14(21)13-10-15(22)17(26-4)8-6-12(13)18(11)20(25-3)19(16)24-2/h6,8-10,14H,5,7,21H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.207 kcal/mol

Physical Properties
Molecular Weight: 373.473 g/mol	logS: -4.66084	SlogP: 3.12527	Reactive groups: 1

Topological Properties
Globularity: 0.154754	Sterimol/B1: 2.72596	Sterimol/B2: 5.05796	Sterimol/B3: 5.2743
Sterimol/B4: 6.33836	Sterimol/L: 15.8449

Surface and Volume Properties
Accessible surface: 600.851	Positive charged surface: 445.772	Negative charged surface: 155.079	Volume: 349.125
Hydrophobic surface: 455.198	Hydrophilic surface: 145.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.