MMsINC Database Search


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MMsINC code: MMs00147512

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C22H20N2O3S/c1-16-5-4-7-18(15-16)22(25)23-19-9-11-20(12-10-19)28(26,27)24-14-13-17-6-2-3-8-21(17)24/h2-12,15H,13-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.202 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -5.75008	SlogP: 3.99869	Reactive groups: 0

Topological Properties
Globularity: 0.0578644	Sterimol/B1: 3.67222	Sterimol/B2: 4.16637	Sterimol/B3: 4.31144
Sterimol/B4: 6.2173	Sterimol/L: 18.5884

Surface and Volume Properties
Accessible surface: 646.471	Positive charged surface: 357.112	Negative charged surface: 289.359	Volume: 361.125
Hydrophobic surface: 556.009	Hydrophilic surface: 90.462

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.