MMsINC Database Search


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MMsINC code: MMs01712143

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1ccc(cc1)CNC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6239 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.22346	SlogP: 3.23247	Reactive groups: 0

Topological Properties
Globularity: 0.0527667	Sterimol/B1: 4.17194	Sterimol/B2: 4.19254	Sterimol/B3: 4.28192
Sterimol/B4: 5.31805	Sterimol/L: 20.6908

Surface and Volume Properties
Accessible surface: 673.084	Positive charged surface: 414.845	Negative charged surface: 258.24	Volume: 374
Hydrophobic surface: 557.69	Hydrophilic surface: 115.394

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.