MMsINC Database Search


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MMsINC code: MMs01642373

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(NC(=O)Cc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C20H21N3O3S/c24-20(12-15-14-21-19-9-2-1-8-18(15)19)22-16-6-5-7-17(13-16)27(25,26)23-10-3-4-11-23/h1-2,5-9,13-14,21H,3-4,10-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3018 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -4.17218	SlogP: 3.13357	Reactive groups: 0

Topological Properties
Globularity: 0.0725161	Sterimol/B1: 2.68681	Sterimol/B2: 2.81436	Sterimol/B3: 6.09469
Sterimol/B4: 6.60171	Sterimol/L: 18.6979

Surface and Volume Properties
Accessible surface: 641.627	Positive charged surface: 397.54	Negative charged surface: 241.106	Volume: 351.75
Hydrophobic surface: 502.46	Hydrophilic surface: 139.167

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.