MMsINC Database Search


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MMsINC code: MMs02719936

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1ccccc1)C)c1ccc(OC)cc1)C

InChI:

InChI=1/C18H22N2O4S/c1-14(18(21)19-13-15-7-5-4-6-8-15)20(25(3,22)23)16-9-11-17(24-2)12-10-16/h4-12,14H,13H2,1-3H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9512 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.6165	SlogP: 2.4325	Reactive groups: 0

Topological Properties
Globularity: 0.111108	Sterimol/B1: 2.25772	Sterimol/B2: 4.64232	Sterimol/B3: 6.48781
Sterimol/B4: 6.56029	Sterimol/L: 17.5116

Surface and Volume Properties
Accessible surface: 614.658	Positive charged surface: 373.835	Negative charged surface: 240.823	Volume: 337.125
Hydrophobic surface: 501.364	Hydrophilic surface: 113.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.