MMsINC Database Search


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MMsINC code: MMs02772225

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)NCc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O3S/c1-16-5-11-20(12-6-16)28(26,27)24(2)19-9-7-18(8-10-19)21(25)23-15-17-4-3-13-22-14-17/h3-14H,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.946 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.25211	SlogP: 3.41152	Reactive groups: 0

Topological Properties
Globularity: 0.0718382	Sterimol/B1: 2.2499	Sterimol/B2: 4.16842	Sterimol/B3: 4.45943
Sterimol/B4: 8.17089	Sterimol/L: 19.5006

Surface and Volume Properties
Accessible surface: 673.094	Positive charged surface: 418.883	Negative charged surface: 254.211	Volume: 370.875
Hydrophobic surface: 561.289	Hydrophilic surface: 111.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.