MMsINC Database Search


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MMsINC code: MMs02765136

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(CC)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.243 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.19517	SlogP: 2.8387	Reactive groups: 0

Topological Properties
Globularity: 0.0731707	Sterimol/B1: 2.32174	Sterimol/B2: 2.71366	Sterimol/B3: 5.56365
Sterimol/B4: 9.14504	Sterimol/L: 17.3615

Surface and Volume Properties
Accessible surface: 657.227	Positive charged surface: 384.369	Negative charged surface: 272.859	Volume: 359.25
Hydrophobic surface: 474.892	Hydrophilic surface: 182.335

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.