MMsINC Database Search


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MMsINC code: MMs00419012

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccncc1)c1ccccc1

InChI:

InChI=1/C17H19N3O3S/c21-17(19-15-6-10-18-11-7-15)14-8-12-20(13-9-14)24(22,23)16-4-2-1-3-5-16/h1-7,10-11,14H,8-9,12-13H2,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7612 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -2.34559	SlogP: 2.121	Reactive groups: 0

Topological Properties
Globularity: 0.0360636	Sterimol/B1: 2.097	Sterimol/B2: 3.59417	Sterimol/B3: 4.27905
Sterimol/B4: 5.0687	Sterimol/L: 18.3711

Surface and Volume Properties
Accessible surface: 573.417	Positive charged surface: 369.668	Negative charged surface: 203.749	Volume: 314.625
Hydrophobic surface: 472.47	Hydrophilic surface: 100.947

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.