MMsINC Database Search


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MMsINC code: MMs02762711

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(ccc1C)C(=O)NCc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8238 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.02355	SlogP: 3.69564	Reactive groups: 0

Topological Properties
Globularity: 0.114408	Sterimol/B1: 2.51121	Sterimol/B2: 5.51235	Sterimol/B3: 5.64899
Sterimol/B4: 6.50777	Sterimol/L: 17.1267

Surface and Volume Properties
Accessible surface: 647.82	Positive charged surface: 385.059	Negative charged surface: 262.761	Volume: 367.875
Hydrophobic surface: 514.897	Hydrophilic surface: 132.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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.