MMsINC Database Search


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MMsINC code: MMs02952831

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(NC(=O)C)cc1)C)c1ccc(cc1)C)C

InChI:

InChI=1/C19H23N3O4S/c1-13-5-11-18(12-6-13)22(27(4,25)26)14(2)19(24)21-17-9-7-16(8-10-17)20-15(3)23/h5-12,14H,1-4H3,(H,20,23)(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.189 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.30545	SlogP: 2.74662	Reactive groups: 0

Topological Properties
Globularity: 0.12331	Sterimol/B1: 2.04825	Sterimol/B2: 4.1939	Sterimol/B3: 4.96498
Sterimol/B4: 9.59107	Sterimol/L: 16.7102

Surface and Volume Properties
Accessible surface: 641.919	Positive charged surface: 367.497	Negative charged surface: 274.422	Volume: 358.875
Hydrophobic surface: 494.941	Hydrophilic surface: 146.978

Pharmacophoric Properties
Hydrogen bond donors: 2	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.