MMsINC Database Search


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MMsINC code: MMs01370561

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(NC(C(=O)Nc2ccc(cc2)CC)C)cc1

InChI:

InChI=1/C19H23N3O4S/c1-4-15-5-7-17(8-6-15)21-19(24)13(2)20-16-9-11-18(12-10-16)27(25,26)22-14(3)23/h5-13,20H,4H2,1-3H3,(H,21,24)(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8189 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.92666	SlogP: 2.51287	Reactive groups: 0

Topological Properties
Globularity: 0.0558807	Sterimol/B1: 3.2591	Sterimol/B2: 4.34826	Sterimol/B3: 4.6978
Sterimol/B4: 5.18638	Sterimol/L: 20.4129

Surface and Volume Properties
Accessible surface: 674.371	Positive charged surface: 394.478	Negative charged surface: 279.894	Volume: 358.5
Hydrophobic surface: 471.044	Hydrophilic surface: 203.327

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.