MMsINC Database Search


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MMsINC code: MMs03164884

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1cc(ccc1C)C(=O)NCc1cccnc1

InChI:

InChI=1/C21H21N3O3S/c1-15-5-9-19(10-6-15)24-28(26,27)20-12-18(8-7-16(20)2)21(25)23-14-17-4-3-11-22-13-17/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)=73.3282 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.337	SlogP: 3.69564	Reactive groups: 0

Topological Properties
Globularity: 0.0706431	Sterimol/B1: 1.969	Sterimol/B2: 3.25484	Sterimol/B3: 4.89306
Sterimol/B4: 10.0379	Sterimol/L: 17.6124

Surface and Volume Properties
Accessible surface: 653.513	Positive charged surface: 380.91	Negative charged surface: 272.603	Volume: 365.375
Hydrophobic surface: 520.234	Hydrophilic surface: 133.279

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.