MMsINC Database Search


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MMsINC code: MMs00985126

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)N1CCCC1

InChI:

InChI=1/C18H22N2O3S/c1-13-6-5-7-15(10-13)18-19-16(14(2)23-18)11-24(22)12-17(21)20-8-3-4-9-20/h5-7,10H,3-4,8-9,11-12H2,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0283 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.67847	SlogP: 3.09594	Reactive groups: 0

Topological Properties
Globularity: 0.0355648	Sterimol/B1: 2.92691	Sterimol/B2: 4.20465	Sterimol/B3: 5.16533
Sterimol/B4: 5.45431	Sterimol/L: 19.8902

Surface and Volume Properties
Accessible surface: 635.093	Positive charged surface: 432.48	Negative charged surface: 202.613	Volume: 331.125
Hydrophobic surface: 549.799	Hydrophilic surface: 85.294

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.