MMsINC Database Search


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MMsINC code: MMs03318673

Type: Neutral
Formula: C₁₉H₂₅NO₂S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)c1ccc(cc1)CCC

InChI:

InChI=1/C19H25NO2S/c1-3-7-17-12-14-19(15-13-17)23(21,22)20-16(2)10-11-18-8-5-4-6-9-18/h4-6,8-9,12-16,20H,3,7,10-11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9008 kcal/mol

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -5.08557	SlogP: 3.93864	Reactive groups: 0

Topological Properties
Globularity: 0.120726	Sterimol/B1: 3.32811	Sterimol/B2: 4.20427	Sterimol/B3: 4.6645
Sterimol/B4: 7.80075	Sterimol/L: 15.6073

Surface and Volume Properties
Accessible surface: 607.992	Positive charged surface: 364.405	Negative charged surface: 243.587	Volume: 336.625
Hydrophobic surface: 491.847	Hydrophilic surface: 116.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.