MMsINC Database Search


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MMsINC code: MMs01063766

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1c(cccc1C)CC)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C21H24N2O2S/c1-3-15-8-6-7-14(2)21(15)23-26(24,25)16-11-12-20-18(13-16)17-9-4-5-10-19(17)22-20/h6-8,11-13,22-23H,3-5,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4106 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.26159	SlogP: 4.71823	Reactive groups: 0

Topological Properties
Globularity: 0.225222	Sterimol/B1: 2.89183	Sterimol/B2: 4.09773	Sterimol/B3: 6.3598
Sterimol/B4: 6.66488	Sterimol/L: 13.3842

Surface and Volume Properties
Accessible surface: 569.48	Positive charged surface: 382.594	Negative charged surface: 183.866	Volume: 350
Hydrophobic surface: 471.722	Hydrophilic surface: 97.758

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.