MMsINC Database Search


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MMsINC code: MMs00182716

Type: Neutral
Formula: C₂₂H₁₉NO₃S

SMILES:

S=C(N1CCOCC1)c1ccc(OC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C22H19NO3S/c24-22(20-7-3-5-16-4-1-2-6-19(16)20)26-18-10-8-17(9-11-18)21(27)23-12-14-25-15-13-23/h1-11H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.747 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -7.18034	SlogP: 4.0667	Reactive groups: 0

Topological Properties
Globularity: 0.0486041	Sterimol/B1: 2.61991	Sterimol/B2: 3.86726	Sterimol/B3: 4.29737
Sterimol/B4: 7.10635	Sterimol/L: 18.5592

Surface and Volume Properties
Accessible surface: 629.148	Positive charged surface: 368.913	Negative charged surface: 250.261	Volume: 354.5
Hydrophobic surface: 536.354	Hydrophilic surface: 92.794

Pharmacophoric Properties
Hydrogen bond donors: 0	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.