MMsINC Database Search


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MMsINC code: MMs03173665

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CCCC)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H24N2O3S/c1-4-5-14-21(3)25(23,24)18-12-8-16(9-13-18)19(22)20-17-10-6-15(2)7-11-17/h6-13H,4-5,14H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9503 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.78655	SlogP: 3.66792	Reactive groups: 0

Topological Properties
Globularity: 0.0444731	Sterimol/B1: 2.5205	Sterimol/B2: 3.06657	Sterimol/B3: 4.66418
Sterimol/B4: 8.78384	Sterimol/L: 17.7389

Surface and Volume Properties
Accessible surface: 630.109	Positive charged surface: 390.356	Negative charged surface: 239.753	Volume: 348.125
Hydrophobic surface: 513.877	Hydrophilic surface: 116.232

Pharmacophoric Properties
Hydrogen bond donors: 1	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.