MMsINC Database Search


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MMsINC code: MMs01696679

Type: Neutral
Formula: C₂₂H₂₈N₂O₂S

SMILES:

S(CCC(NC(=O)c1cc(ccc1)C)C(=O)N(Cc1ccc(cc1)C)C)C

InChI:

InChI=1/C22H28N2O2S/c1-16-8-10-18(11-9-16)15-24(3)22(26)20(12-13-27-4)23-21(25)19-7-5-6-17(2)14-19/h5-11,14,20H,12-13,15H2,1-4H3,(H,23,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4014 kcal/mol

Physical Properties
Molecular Weight: 384.544 g/mol	logS: -5.50698	SlogP: 4.07994	Reactive groups: 0

Topological Properties
Globularity: 0.0878456	Sterimol/B1: 2.4337	Sterimol/B2: 2.63944	Sterimol/B3: 5.67989
Sterimol/B4: 9.78125	Sterimol/L: 17.8478

Surface and Volume Properties
Accessible surface: 708.704	Positive charged surface: 429.892	Negative charged surface: 278.812	Volume: 392.625
Hydrophobic surface: 615.532	Hydrophilic surface: 93.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.