MMsINC Database Search


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MMsINC code: MMs02951045

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C18H22N2O3S/c1-3-17(14-8-6-5-7-9-14)18(21)20-15-10-12-16(13-11-15)24(22,23)19-4-2/h5-13,17,19H,3-4H2,1-2H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4953 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.29852	SlogP: 3.1171	Reactive groups: 0

Topological Properties
Globularity: 0.0723952	Sterimol/B1: 2.4676	Sterimol/B2: 3.35078	Sterimol/B3: 4.76582
Sterimol/B4: 7.46052	Sterimol/L: 16.8518

Surface and Volume Properties
Accessible surface: 613.703	Positive charged surface: 366.544	Negative charged surface: 247.159	Volume: 330.875
Hydrophobic surface: 454.894	Hydrophilic surface: 158.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.