MMsINC Database Search


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MMsINC code: MMs00971990

Type: Neutral
Formula: C₂₂H₁₉NO₃S

SMILES:

s1c-2c(cc1C(=O)N(Cc1ccccc1)CC)C(Oc1c-2cc(cc1)C)=O

InChI:

InChI=1/C22H19NO3S/c1-3-23(13-15-7-5-4-6-8-15)21(24)19-12-17-20(27-19)16-11-14(2)9-10-18(16)26-22(17)25/h4-12H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.145 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -7.0762	SlogP: 5.18482	Reactive groups: 0

Topological Properties
Globularity: 0.0686849	Sterimol/B1: 2.21919	Sterimol/B2: 2.32746	Sterimol/B3: 5.66467
Sterimol/B4: 8.19445	Sterimol/L: 17.1727

Surface and Volume Properties
Accessible surface: 616.512	Positive charged surface: 338.486	Negative charged surface: 278.026	Volume: 354.25
Hydrophobic surface: 501.836	Hydrophilic surface: 114.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.