MMsINC Database Search


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MMsINC code: MMs03196436

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1c2ncccc2ccc1)c1ccccc1

InChI:

InChI=1/C21H21N3O3S/c25-21(23-19-10-4-6-16-7-5-13-22-20(16)19)17-11-14-24(15-12-17)28(26,27)18-8-2-1-3-9-18/h1-10,13,17H,11-12,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7984 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.19227	SlogP: 3.2742	Reactive groups: 0

Topological Properties
Globularity: 0.0888611	Sterimol/B1: 2.5532	Sterimol/B2: 3.53335	Sterimol/B3: 5.01689
Sterimol/B4: 7.5835	Sterimol/L: 16.6423

Surface and Volume Properties
Accessible surface: 629.81	Positive charged surface: 380.499	Negative charged surface: 244.666	Volume: 360.25
Hydrophobic surface: 529.365	Hydrophilic surface: 100.445

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.