MMsINC Database Search


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MMsINC code: MMs00466303

Type: Neutral
Formula: C₂₁H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1C(=O)C2(N(CCc3c2[nH]c2c3cccc2)C1=O)C)c1ccc(cc1)C

InChI:

InChI=1/C21H19N3O4S/c1-13-7-9-14(10-8-13)29(27,28)24-19(25)21(2)18-16(11-12-23(21)20(24)26)15-5-3-4-6-17(15)22-18/h3-10,22H,11-12H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7731 kcal/mol

Physical Properties
Molecular Weight: 409.466 g/mol	logS: -5.17117	SlogP: 3.21219	Reactive groups: 0

Topological Properties
Globularity: 0.218915	Sterimol/B1: 2.77332	Sterimol/B2: 3.83958	Sterimol/B3: 4.71145
Sterimol/B4: 8.38228	Sterimol/L: 14.0598

Surface and Volume Properties
Accessible surface: 624.063	Positive charged surface: 336.48	Negative charged surface: 281.62	Volume: 360.875
Hydrophobic surface: 493.347	Hydrophilic surface: 130.716

Pharmacophoric Properties
Hydrogen bond donors: 1	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.