MMsINC Database Search


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MMsINC code: MMs00208072

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O3S/c1-17-8-10-20(11-9-17)27(25,26)23(19-6-4-3-5-7-19)16-21(24)22-14-12-18(2)13-15-22/h3-11,18H,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7168 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.93217	SlogP: 3.44882	Reactive groups: 0

Topological Properties
Globularity: 0.11379	Sterimol/B1: 2.43305	Sterimol/B2: 3.54738	Sterimol/B3: 5.41783
Sterimol/B4: 9.75713	Sterimol/L: 17.1756

Surface and Volume Properties
Accessible surface: 651.402	Positive charged surface: 414.929	Negative charged surface: 236.473	Volume: 374.25
Hydrophobic surface: 567.946	Hydrophilic surface: 83.456

Pharmacophoric Properties
Hydrogen bond donors: 0	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.