MMsINC Database Search


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MMsINC code: MMs02066528

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1c1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O3S/c1-16-5-7-17(8-6-16)21-20-4-3-13-22(20)14-15-23(21)27(24,25)19-11-9-18(26-2)10-12-19/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4875 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -3.99753	SlogP: 3.96092	Reactive groups: 0

Topological Properties
Globularity: 0.153369	Sterimol/B1: 3.15277	Sterimol/B2: 4.27777	Sterimol/B3: 4.72844
Sterimol/B4: 7.17908	Sterimol/L: 17.7557

Surface and Volume Properties
Accessible surface: 621.73	Positive charged surface: 380.113	Negative charged surface: 241.617	Volume: 359
Hydrophobic surface: 543.343	Hydrophilic surface: 78.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.