MMsINC Database Search


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MMsINC code: MMs01505679

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)NCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4217 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.64231	SlogP: 3.75612	Reactive groups: 0

Topological Properties
Globularity: 0.0436993	Sterimol/B1: 3.00485	Sterimol/B2: 4.37223	Sterimol/B3: 5.06791
Sterimol/B4: 5.08071	Sterimol/L: 20.8467

Surface and Volume Properties
Accessible surface: 663.604	Positive charged surface: 405.818	Negative charged surface: 257.786	Volume: 372.25
Hydrophobic surface: 567.939	Hydrophilic surface: 95.665

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.