MMsINC Database Search


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MMsINC code: MMs00318936

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1)C(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O5S/c1-15-6-8-19(9-7-15)29(26,27)23-12-10-16(11-13-23)20(24)22-18-5-3-4-17(14-18)21(25)28-2/h3-9,14,16H,10-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2307 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.45938	SlogP: 2.82102	Reactive groups: 0

Topological Properties
Globularity: 0.0892022	Sterimol/B1: 2.02455	Sterimol/B2: 3.43619	Sterimol/B3: 4.60571
Sterimol/B4: 9.72862	Sterimol/L: 15.8652

Surface and Volume Properties
Accessible surface: 682.16	Positive charged surface: 439.462	Negative charged surface: 242.699	Volume: 382.125
Hydrophobic surface: 548.722	Hydrophilic surface: 133.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.