MMsINC Database Search


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MMsINC code: MMs00197565

Type: Neutral
Formula: C₂₂H₁₉NO₃S

SMILES:

S=C(N1CCOCC1)c1cc(OC(=O)c2c3c(ccc2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.23 kcal/mol

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

Topological Properties
Globularity: 0.0883116	Sterimol/B1: 2.62632	Sterimol/B2: 4.13486	Sterimol/B3: 5.1674
Sterimol/B4: 7.22688	Sterimol/L: 17.2514

Surface and Volume Properties
Accessible surface: 637.604	Positive charged surface: 371.448	Negative charged surface: 254.492	Volume: 354.625
Hydrophobic surface: 543.354	Hydrophilic surface: 94.25

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.