MMsINC Database Search


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MMsINC code: MMs01512196

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)NC(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8521 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.32639	SlogP: 3.4301	Reactive groups: 0

Topological Properties
Globularity: 0.0996361	Sterimol/B1: 2.12339	Sterimol/B2: 4.37516	Sterimol/B3: 5.439
Sterimol/B4: 6.93775	Sterimol/L: 16.9801

Surface and Volume Properties
Accessible surface: 629.469	Positive charged surface: 388.913	Negative charged surface: 240.556	Volume: 350.625
Hydrophobic surface: 517.319	Hydrophilic surface: 112.15

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.