MMsINC Database Search


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MMsINC code: MMs00203574

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C21H21N3O3S/c1-17-7-5-6-10-20(17)24(28(26,27)19-8-3-2-4-9-19)16-21(25)23-15-18-11-13-22-14-12-18/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)=96.3395 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -3.9651	SlogP: 3.16812	Reactive groups: 0

Topological Properties
Globularity: 0.0841259	Sterimol/B1: 2.41462	Sterimol/B2: 5.86758	Sterimol/B3: 6.0131
Sterimol/B4: 6.43806	Sterimol/L: 16.9812

Surface and Volume Properties
Accessible surface: 636.681	Positive charged surface: 396.416	Negative charged surface: 240.264	Volume: 368.25
Hydrophobic surface: 533.122	Hydrophilic surface: 103.559

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.