MMsINC Database Search


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MMsINC code: MMs02066505

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C21H22N2O3S/c1-16-5-11-19(12-6-16)27(24,25)23-15-14-22-13-3-4-20(22)21(23)17-7-9-18(26-2)10-8-17/h3-13,21H,14-15H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.513 kcal/mol

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

Topological Properties
Globularity: 0.132181	Sterimol/B1: 3.05333	Sterimol/B2: 5.15533	Sterimol/B3: 6.66101
Sterimol/B4: 6.70331	Sterimol/L: 14.8315

Surface and Volume Properties
Accessible surface: 598.754	Positive charged surface: 390.985	Negative charged surface: 207.769	Volume: 357.625
Hydrophobic surface: 533.023	Hydrophilic surface: 65.731

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.