MMsINC Database Search


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MMsINC code: MMs02000712

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)CC)c1N1CCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H26N2O2S/c1-4-18-8-10-21-20(14-18)23(25-11-5-6-12-25)22(15-24-21)28(26,27)19-9-7-16(2)17(3)13-19/h7-10,13-15H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.198 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -6.35474	SlogP: 4.84701	Reactive groups: 0

Topological Properties
Globularity: 0.143466	Sterimol/B1: 3.454	Sterimol/B2: 4.08227	Sterimol/B3: 5.55104
Sterimol/B4: 6.16703	Sterimol/L: 15.8909

Surface and Volume Properties
Accessible surface: 608.036	Positive charged surface: 375.547	Negative charged surface: 229.903	Volume: 379.125
Hydrophobic surface: 501.451	Hydrophilic surface: 106.585

Pharmacophoric Properties
Hydrogen bond donors: 0	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.