MMsINC Database Search


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MMsINC code: MMs01580991

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

s1c(C)c(cc1C)C(=O)CCC(=O)Nc1ccc(OC)nc1

InChI:

InChI=1/C16H18N2O3S/c1-10-8-13(11(2)22-10)14(19)5-6-15(20)18-12-4-7-16(21-3)17-9-12/h4,7-9H,5-6H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6558 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.83409	SlogP: 3.37014	Reactive groups: 0

Topological Properties
Globularity: 0.0171267	Sterimol/B1: 2.07631	Sterimol/B2: 2.84048	Sterimol/B3: 3.21053
Sterimol/B4: 7.44305	Sterimol/L: 19.1212

Surface and Volume Properties
Accessible surface: 591.777	Positive charged surface: 398.748	Negative charged surface: 193.029	Volume: 300.25
Hydrophobic surface: 500.913	Hydrophilic surface: 90.864

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.