MMsINC Database Search


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MMsINC code: MMs00972043

Type: Neutral
Formula: C₂₂H₁₇NO₃S

SMILES:

s1c-2c(cc1C(=O)N1CCc3c(C1)cccc3)C(Oc1c-2cc(cc1)C)=O

InChI:

InChI=1/C22H17NO3S/c1-13-6-7-18-16(10-13)20-17(22(25)26-18)11-19(27-20)21(24)23-9-8-14-4-2-3-5-15(14)12-23/h2-7,10-11H,8-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.926 kcal/mol

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -6.93286	SlogP: 4.72099	Reactive groups: 0

Topological Properties
Globularity: 0.070166	Sterimol/B1: 2.7952	Sterimol/B2: 2.84379	Sterimol/B3: 5.00803
Sterimol/B4: 7.96045	Sterimol/L: 16.0483

Surface and Volume Properties
Accessible surface: 606.321	Positive charged surface: 330.163	Negative charged surface: 276.158	Volume: 342.125
Hydrophobic surface: 509.105	Hydrophilic surface: 97.216

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.