MMsINC Database Search


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MMsINC code: MMs01167125

Type: Neutral
Formula: C₁₉H₂₇NO₃S

SMILES:

S1CCN(C(=O)C(CCCC)CC)C1c1cc2OCCOc2cc1

InChI:

InChI=1/C19H27NO3S/c1-3-5-6-14(4-2)18(21)20-9-12-24-19(20)15-7-8-16-17(13-15)23-11-10-22-16/h7-8,13-14,19H,3-6,9-12H2,1-2H3/t14-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3456 kcal/mol

Physical Properties
Molecular Weight: 349.495 g/mol	logS: -5.16785	SlogP: 4.3437	Reactive groups: 0

Topological Properties
Globularity: 0.0665149	Sterimol/B1: 3.16933	Sterimol/B2: 3.90545	Sterimol/B3: 4.25243
Sterimol/B4: 6.45512	Sterimol/L: 18.2006

Surface and Volume Properties
Accessible surface: 610.508	Positive charged surface: 448.989	Negative charged surface: 161.519	Volume: 348.375
Hydrophobic surface: 492.4	Hydrophilic surface: 118.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.