MMsINC Database Search


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MMsINC code: MMs00149078

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H21NO4S/c1-3-24-19(22)16-14-9-4-5-10-15(14)25-18(16)20-17(21)12-7-6-8-13(11-12)23-2/h6-8,11H,3-5,9-10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6102 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -5.16801	SlogP: 4.06444	Reactive groups: 0

Topological Properties
Globularity: 0.0285886	Sterimol/B1: 2.11151	Sterimol/B2: 2.52285	Sterimol/B3: 4.65572
Sterimol/B4: 10.1404	Sterimol/L: 17.9417

Surface and Volume Properties
Accessible surface: 628.512	Positive charged surface: 421.404	Negative charged surface: 207.108	Volume: 335.375
Hydrophobic surface: 532.555	Hydrophilic surface: 95.957

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.