MMsINC Database Search


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MMsINC code: MMs01240830

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cccnc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1736 kcal/mol

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

Topological Properties
Globularity: 0.0461547	Sterimol/B1: 2.29715	Sterimol/B2: 3.40332	Sterimol/B3: 4.44692
Sterimol/B4: 5.10431	Sterimol/L: 19.0856

Surface and Volume Properties
Accessible surface: 574.453	Positive charged surface: 366.602	Negative charged surface: 207.851	Volume: 312.75
Hydrophobic surface: 473.164	Hydrophilic surface: 101.289

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.