MMsINC Database Search


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MMsINC code: MMs01512152

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C21H26N2O4S/c1-16-7-12-20(27-2)19(15-16)22-21(24)17-8-10-18(11-9-17)28(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.242 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.74865	SlogP: 3.82062	Reactive groups: 0

Topological Properties
Globularity: 0.0282387	Sterimol/B1: 2.15894	Sterimol/B2: 3.23832	Sterimol/B3: 4.38643
Sterimol/B4: 8.5821	Sterimol/L: 19.4749

Surface and Volume Properties
Accessible surface: 667.625	Positive charged surface: 442.272	Negative charged surface: 225.353	Volume: 378.25
Hydrophobic surface: 581.417	Hydrophilic surface: 86.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.