MMsINC Database Search


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MMsINC code: MMs00158189

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C21H21N3O4S/c1-28-19-11-9-18(10-12-19)24(29(26,27)20-7-3-2-4-8-20)16-21(25)23-15-17-6-5-13-22-14-17/h2-14H,15-16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9863 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.85501	SlogP: 2.8683	Reactive groups: 0

Topological Properties
Globularity: 0.0820216	Sterimol/B1: 2.33871	Sterimol/B2: 4.12628	Sterimol/B3: 4.14611
Sterimol/B4: 12.2192	Sterimol/L: 17.2435

Surface and Volume Properties
Accessible surface: 683.025	Positive charged surface: 441.09	Negative charged surface: 241.935	Volume: 378
Hydrophobic surface: 568.458	Hydrophilic surface: 114.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.