MMsINC Database Search


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MMsINC code: MMs01961896

Type: Neutral
Formula: C₁₅H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NC(=O)c1c2c([nH]c1)cccc2)N1CCCCCC1

InChI:

InChI=1/C15H19N3O3S/c19-15(13-11-16-14-8-4-3-7-12(13)14)17-22(20,21)18-9-5-1-2-6-10-18/h3-4,7-8,11,16H,1-2,5-6,9-10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.110628 kcal/mol

Physical Properties
Molecular Weight: 321.401 g/mol	logS: -2.77279	SlogP: 2.0185	Reactive groups: 0

Topological Properties
Globularity: 0.0611057	Sterimol/B1: 2.56376	Sterimol/B2: 3.30124	Sterimol/B3: 4.40009
Sterimol/B4: 6.66342	Sterimol/L: 15.3939

Surface and Volume Properties
Accessible surface: 526.413	Positive charged surface: 315.77	Negative charged surface: 204.799	Volume: 287.125
Hydrophobic surface: 397.713	Hydrophilic surface: 128.7

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.