MMsINC Database Search


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MMsINC code: MMs00230788

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

s1c2c(CCCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)CC

InChI:

InChI=1/C19H22N2O3S/c1-3-16(22)21-19-17(14-6-4-5-7-15(14)25-19)18(23)20-12-8-10-13(24-2)11-9-12/h8-11H,3-7H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8111 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.87029	SlogP: 4.23624	Reactive groups: 0

Topological Properties
Globularity: 0.0569477	Sterimol/B1: 2.42818	Sterimol/B2: 3.47775	Sterimol/B3: 3.48413
Sterimol/B4: 11.9994	Sterimol/L: 16.6017

Surface and Volume Properties
Accessible surface: 625.322	Positive charged surface: 436.684	Negative charged surface: 188.638	Volume: 338.375
Hydrophobic surface: 528.173	Hydrophilic surface: 97.149

Pharmacophoric Properties
Hydrogen bond donors: 2	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.