MMsINC Database Search


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MMsINC code: MMs03430723

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(cc(OCCNc2ccncc2)c1)C)c1ccccc1

InChI:

InChI=1/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.965 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -3.90368	SlogP: 3.68172	Reactive groups: 0

Topological Properties
Globularity: 0.107101	Sterimol/B1: 2.47172	Sterimol/B2: 2.77636	Sterimol/B3: 6.34264
Sterimol/B4: 8.93788	Sterimol/L: 17.0052

Surface and Volume Properties
Accessible surface: 650.448	Positive charged surface: 412.939	Negative charged surface: 237.509	Volume: 357
Hydrophobic surface: 533.597	Hydrophilic surface: 116.851

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.