MMsINC Database Search


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MMsINC code: MMs01549174

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

s1c2CCCCc2cc1C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C21H24N2O4S/c1-14-7-9-16(10-8-14)22-19(24)12-23(2)20(25)13-27-21(26)18-11-15-5-3-4-6-17(15)28-18/h7-11H,3-6,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0728 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -5.19902	SlogP: 3.18916	Reactive groups: 0

Topological Properties
Globularity: 0.034514	Sterimol/B1: 2.25844	Sterimol/B2: 2.38178	Sterimol/B3: 4.77975
Sterimol/B4: 9.57951	Sterimol/L: 21.145

Surface and Volume Properties
Accessible surface: 712.476	Positive charged surface: 472.415	Negative charged surface: 240.062	Volume: 378
Hydrophobic surface: 598.156	Hydrophilic surface: 114.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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.