MMsINC Database Search


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MMsINC code: MMs00881664

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1oc2c(n1)cc(cc2)CC)c1ccccc1

InChI:

InChI=1/C21H18N2O3S/c1-2-15-11-12-20-19(13-15)22-21(26-20)16-7-6-8-17(14-16)23-27(24,25)18-9-4-3-5-10-18/h3-14,23H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9307 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -7.35153	SlogP: 4.85797	Reactive groups: 0

Topological Properties
Globularity: 0.091926	Sterimol/B1: 3.39768	Sterimol/B2: 4.3093	Sterimol/B3: 5.28476
Sterimol/B4: 6.26478	Sterimol/L: 17.3275

Surface and Volume Properties
Accessible surface: 641.455	Positive charged surface: 354.434	Negative charged surface: 287.021	Volume: 348.125
Hydrophobic surface: 501.65	Hydrophilic surface: 139.805

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.