MMsINC Database Search


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MMsINC code: MMs01390250

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)\C=C\C(=O)NCCC(C)C

InChI:

InChI=1/C19H24N2O4S/c1-15(2)11-12-20-19(22)10-7-16-5-8-18(9-6-16)26(23,24)21-14-17-4-3-13-25-17/h3-10,13,15,21H,11-12,14H2,1-2H3,(H,20,22)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8577 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.9537	SlogP: 3.2	Reactive groups: 0

Topological Properties
Globularity: 0.0407694	Sterimol/B1: 3.13019	Sterimol/B2: 3.70605	Sterimol/B3: 4.60467
Sterimol/B4: 6.31551	Sterimol/L: 21.6627

Surface and Volume Properties
Accessible surface: 683.6	Positive charged surface: 380.356	Negative charged surface: 303.244	Volume: 360.625
Hydrophobic surface: 491.961	Hydrophilic surface: 191.639

Pharmacophoric Properties
Hydrogen bond donors: 2	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.