MMsINC Database Search


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MMsINC code: MMs00206550

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O3S/c1-16-9-11-19(12-10-16)28(26,27)24(20-8-4-3-6-17(20)2)15-21(25)23-18-7-5-13-22-14-18/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)=122.025 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.49498	SlogP: 3.53244	Reactive groups: 0

Topological Properties
Globularity: 0.0874249	Sterimol/B1: 2.83195	Sterimol/B2: 3.76118	Sterimol/B3: 4.64375
Sterimol/B4: 8.87604	Sterimol/L: 18.0459

Surface and Volume Properties
Accessible surface: 633.791	Positive charged surface: 391.555	Negative charged surface: 242.236	Volume: 369.375
Hydrophobic surface: 539.679	Hydrophilic surface: 94.112

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.