MMsINC Database Search


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MMsINC code: MMs01238653

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C18H26N2O3S/c21-18(19-16-7-3-1-4-8-16)15-9-11-17(12-10-15)24(22,23)20-13-5-2-6-14-20/h9-12,16H,1-8,13-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5972 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.66986	SlogP: 2.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0429487	Sterimol/B1: 2.29378	Sterimol/B2: 3.09957	Sterimol/B3: 4.70215
Sterimol/B4: 6.20421	Sterimol/L: 18.9999

Surface and Volume Properties
Accessible surface: 606.711	Positive charged surface: 413.265	Negative charged surface: 193.446	Volume: 337.125
Hydrophobic surface: 519.117	Hydrophilic surface: 87.594

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.