MMsINC Database Search


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MMsINC code: MMs01166341

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NC1CCCCC1)c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C22H24N2O2S/c1-15-7-12-20-19(13-15)24-22(26-20)27-14-16-8-10-17(11-9-16)21(25)23-18-5-3-2-4-6-18/h7-13,18H,2-6,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6732 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -7.49712	SlogP: 5.75742	Reactive groups: 0

Topological Properties
Globularity: 0.0220016	Sterimol/B1: 3.16785	Sterimol/B2: 3.21789	Sterimol/B3: 3.72368
Sterimol/B4: 4.61861	Sterimol/L: 23.5946

Surface and Volume Properties
Accessible surface: 697.533	Positive charged surface: 432.613	Negative charged surface: 264.919	Volume: 372.125
Hydrophobic surface: 577.03	Hydrophilic surface: 120.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.