MMsINC Database Search


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MMsINC code: MMs00209944

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)NC1CCCC1)c1ccccc1

InChI:

InChI=1/C21H26N2O3S/c1-17-11-13-18(14-12-17)15-23(16-21(24)22-19-7-5-6-8-19)27(25,26)20-9-3-2-4-10-20/h2-4,9-14,19H,5-8,15-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4811 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.66875	SlogP: 3.51112	Reactive groups: 0

Topological Properties
Globularity: 0.0989946	Sterimol/B1: 2.39789	Sterimol/B2: 2.74027	Sterimol/B3: 5.82911
Sterimol/B4: 8.58932	Sterimol/L: 16.361

Surface and Volume Properties
Accessible surface: 641.696	Positive charged surface: 398.344	Negative charged surface: 243.352	Volume: 372.75
Hydrophobic surface: 549.469	Hydrophilic surface: 92.227

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.