MMsINC Database Search


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MMsINC code: MMs02032526

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2CC(=O)N3CCCc(c1)c23)c1c(cc(cc1C)C)C

InChI:

InChI=1/C20H22N2O3S/c1-12-7-13(2)20(14(3)8-12)26(24,25)21-17-9-15-5-4-6-22-18(23)11-16(10-17)19(15)22/h7-10,21H,4-6,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.826 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.50719	SlogP: 3.2479	Reactive groups: 0

Topological Properties
Globularity: 0.106577	Sterimol/B1: 2.8224	Sterimol/B2: 2.91423	Sterimol/B3: 5.48475
Sterimol/B4: 7.69955	Sterimol/L: 15.0399

Surface and Volume Properties
Accessible surface: 569.239	Positive charged surface: 361.47	Negative charged surface: 207.769	Volume: 339.25
Hydrophobic surface: 454.673	Hydrophilic surface: 114.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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.