MMsINC Database Search


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MMsINC code: MMs01523717

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H24N2O3S/c1-15-5-7-17(8-6-15)20(23)21-18-9-11-19(12-10-18)26(24,25)22-13-3-4-16(2)14-22/h5-12,16H,3-4,13-14H2,1-2H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8628 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.69827	SlogP: 3.66792	Reactive groups: 0

Topological Properties
Globularity: 0.07641	Sterimol/B1: 3.24648	Sterimol/B2: 4.4224	Sterimol/B3: 5.02112
Sterimol/B4: 5.69109	Sterimol/L: 18.2895

Surface and Volume Properties
Accessible surface: 631.674	Positive charged surface: 384.233	Negative charged surface: 247.442	Volume: 354.875
Hydrophobic surface: 517.223	Hydrophilic surface: 114.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.