MMsINC Database Search


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MMsINC code: MMs00118822

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C17H19N3O3S/c21-17(19-15-7-5-9-18-13-15)14-6-4-8-16(12-14)24(22,23)20-10-2-1-3-11-20/h4-9,12-13H,1-3,10-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4301 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -2.76444	SlogP: 2.5085	Reactive groups: 0

Topological Properties
Globularity: 0.0558377	Sterimol/B1: 2.49292	Sterimol/B2: 3.44618	Sterimol/B3: 4.36088
Sterimol/B4: 7.872	Sterimol/L: 17.2457

Surface and Volume Properties
Accessible surface: 571.098	Positive charged surface: 373.793	Negative charged surface: 197.305	Volume: 315.125
Hydrophobic surface: 466.459	Hydrophilic surface: 104.639

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.