MMsINC Database Search


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MMsINC code: MMs02000665

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cccc2)c1N1CCCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H24N2O2S/c1-16-10-11-18(14-17(16)2)27(25,26)21-15-23-20-9-5-4-8-19(20)22(21)24-12-6-3-7-13-24/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.682 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.56737	SlogP: 4.67474	Reactive groups: 0

Topological Properties
Globularity: 0.193978	Sterimol/B1: 2.41943	Sterimol/B2: 5.35808	Sterimol/B3: 6.13373
Sterimol/B4: 6.27397	Sterimol/L: 14.3629

Surface and Volume Properties
Accessible surface: 581.883	Positive charged surface: 357.003	Negative charged surface: 221.806	Volume: 360.25
Hydrophobic surface: 502.179	Hydrophilic surface: 79.704

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.