MMsINC Database Search


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MMsINC code: MMs00960956

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1cc2CCN(c2cc1)C(=O)C1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.563 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.31124	SlogP: 3.34884	Reactive groups: 0

Topological Properties
Globularity: 0.18461	Sterimol/B1: 2.57472	Sterimol/B2: 3.61933	Sterimol/B3: 6.44315
Sterimol/B4: 7.39442	Sterimol/L: 14.8599

Surface and Volume Properties
Accessible surface: 595.913	Positive charged surface: 360.669	Negative charged surface: 235.244	Volume: 348.25
Hydrophobic surface: 440.362	Hydrophilic surface: 155.551

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.