MMsINC Database Search


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MMsINC code: MMs02879710

Type: Neutral
Formula: C₁₅H₁₇NO₄S

SMILES:

S1\C(=C/c2cc(OC)c(OCCCC)cc2)\C(=O)NC1=O

InChI:

InChI=1/C15H17NO4S/c1-3-4-7-20-11-6-5-10(8-12(11)19-2)9-13-14(17)16-15(18)21-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17,18)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5413 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -4.23562	SlogP: 3.198	Reactive groups: 0

Topological Properties
Globularity: 0.0182282	Sterimol/B1: 2.56759	Sterimol/B2: 2.728	Sterimol/B3: 4.63509
Sterimol/B4: 7.88237	Sterimol/L: 16.7411

Surface and Volume Properties
Accessible surface: 558.855	Positive charged surface: 358.107	Negative charged surface: 200.748	Volume: 283.25
Hydrophobic surface: 355.864	Hydrophilic surface: 202.991

Pharmacophoric Properties
Hydrogen bond donors: 1	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.