MMsINC Database Search


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MMsINC code: MMs03871212

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(C)c(cc1)C)c1ccncc1)c1ccccc1

InChI:

InChI=1/C21H21N3O3S/c1-16-8-9-18(14-17(16)2)23-21(25)15-24(19-10-12-22-13-11-19)28(26,27)20-6-4-3-5-7-20/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)=110.244 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.80843	SlogP: 3.53244	Reactive groups: 0

Topological Properties
Globularity: 0.175548	Sterimol/B1: 2.67975	Sterimol/B2: 5.6512	Sterimol/B3: 6.14016
Sterimol/B4: 6.65539	Sterimol/L: 14.7355

Surface and Volume Properties
Accessible surface: 625.167	Positive charged surface: 387.285	Negative charged surface: 237.881	Volume: 369.25
Hydrophobic surface: 525.746	Hydrophilic surface: 99.421

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.