MMsINC Database Search


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MMsINC code: MMs01569359

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(CC(=O)c1ccc(cc1C)C)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C22H24N2O2S/c1-5-16(4)24-21(26)18-8-6-7-9-19(18)23-22(24)27-13-20(25)17-11-10-14(2)12-15(17)3/h6-12,16H,5,13H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1701 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -7.03658	SlogP: 5.16134	Reactive groups: 0

Topological Properties
Globularity: 0.0488176	Sterimol/B1: 2.33459	Sterimol/B2: 2.70763	Sterimol/B3: 6.12037
Sterimol/B4: 9.19007	Sterimol/L: 16.8297

Surface and Volume Properties
Accessible surface: 646.797	Positive charged surface: 395.452	Negative charged surface: 251.344	Volume: 375.375
Hydrophobic surface: 547.127	Hydrophilic surface: 99.67

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.