MMsINC Database Search


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MMsINC code: MMs02933119

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(NC(=O)CCCc2ccccc2)cc1

InChI:

InChI=1/C20H26N2O3S/c1-2-3-16-21-26(24,25)19-14-12-18(13-15-19)22-20(23)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-15,21H,2-3,7,10-11,16H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6986 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.69566	SlogP: 3.72637	Reactive groups: 0

Topological Properties
Globularity: 0.0449352	Sterimol/B1: 2.40036	Sterimol/B2: 3.46513	Sterimol/B3: 5.24142
Sterimol/B4: 7.17143	Sterimol/L: 22.3804

Surface and Volume Properties
Accessible surface: 696.681	Positive charged surface: 434.48	Negative charged surface: 262.201	Volume: 367.25
Hydrophobic surface: 546.804	Hydrophilic surface: 149.877

Pharmacophoric Properties
Hydrogen bond donors: 2	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.