MMsINC Database Search


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MMsINC code: MMs01299158

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)\C=C\C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C20H24N2O3S/c1-4-22(5-2)26(24,25)19-12-9-17(10-13-19)11-14-20(23)21-18-8-6-7-16(3)15-18/h6-15H,4-5H2,1-3H3,(H,21,23)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5653 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.90259	SlogP: 3.67742	Reactive groups: 0

Topological Properties
Globularity: 0.0287337	Sterimol/B1: 2.57197	Sterimol/B2: 2.94565	Sterimol/B3: 4.80694
Sterimol/B4: 6.86581	Sterimol/L: 20.3519

Surface and Volume Properties
Accessible surface: 656.578	Positive charged surface: 377.926	Negative charged surface: 278.652	Volume: 362.25
Hydrophobic surface: 515.452	Hydrophilic surface: 141.126

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.