MMsINC Database Search


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MMsINC code: MMs00856896

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C21H26N2O3S/c1-21(2,3)17-8-6-16(7-9-17)20(24)22-18-10-12-19(13-11-18)27(25,26)23-14-4-5-15-23/h6-13H,4-5,14-15H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9817 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -5.84039	SlogP: 4.0209	Reactive groups: 0

Topological Properties
Globularity: 0.045078	Sterimol/B1: 3.5654	Sterimol/B2: 3.85276	Sterimol/B3: 4.37921
Sterimol/B4: 5.16312	Sterimol/L: 20.2054

Surface and Volume Properties
Accessible surface: 658.466	Positive charged surface: 407.958	Negative charged surface: 250.508	Volume: 371.125
Hydrophobic surface: 512.845	Hydrophilic surface: 145.621

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.