MMsINC Database Search


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MMsINC code: MMs01629782

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(NC(=O)CCc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C21H23N3O3S/c25-21(11-10-16-15-22-20-9-2-1-8-19(16)20)23-17-6-5-7-18(14-17)28(26,27)24-12-3-4-13-24/h1-2,5-9,14-15,22H,3-4,10-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7984 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -4.0541	SlogP: 3.52367	Reactive groups: 0

Topological Properties
Globularity: 0.0618256	Sterimol/B1: 2.54392	Sterimol/B2: 3.0617	Sterimol/B3: 5.974
Sterimol/B4: 6.21035	Sterimol/L: 19.4077

Surface and Volume Properties
Accessible surface: 673.397	Positive charged surface: 418.846	Negative charged surface: 249.924	Volume: 372.75
Hydrophobic surface: 526.198	Hydrophilic surface: 147.199

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.