MMsINC Database Search


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MMsINC code: MMs02075174

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C20H22N2O3S/c1-2-21(14-15-6-4-3-5-7-15)26(24,25)18-12-16-8-9-19(23)22-11-10-17(13-18)20(16)22/h3-7,12-13H,2,8-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.213 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -3.73931	SlogP: 2.99904	Reactive groups: 0

Topological Properties
Globularity: 0.0657822	Sterimol/B1: 2.44181	Sterimol/B2: 2.555	Sterimol/B3: 5.24839
Sterimol/B4: 7.46574	Sterimol/L: 17.1616

Surface and Volume Properties
Accessible surface: 596.581	Positive charged surface: 372.306	Negative charged surface: 224.275	Volume: 346.125
Hydrophobic surface: 482.647	Hydrophilic surface: 113.934

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.