MMsINC Database Search


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MMsINC code: MMs01354118

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C23H22N2O3S/c1-17-9-11-18(12-10-17)16-24-23(26)20-6-4-7-21(15-20)29(27,28)25-14-13-19-5-2-3-8-22(19)25/h2-12,15H,13-14,16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5347 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.69412	SlogP: 3.94279	Reactive groups: 0

Topological Properties
Globularity: 0.0738078	Sterimol/B1: 3.24551	Sterimol/B2: 3.53718	Sterimol/B3: 5.35223
Sterimol/B4: 5.85219	Sterimol/L: 19.8598

Surface and Volume Properties
Accessible surface: 686.872	Positive charged surface: 383.564	Negative charged surface: 303.309	Volume: 384.5
Hydrophobic surface: 585.4	Hydrophilic surface: 101.472

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.