MMsINC Database Search


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MMsINC code: MMs03178643

Type: Neutral
Formula: C₁₅H₂₃N₃O₃S

SMILES:

S(=O)(=O)(NCCC)c1ccc(NC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C15H23N3O3S/c1-2-10-16-22(20,21)14-8-6-13(7-9-14)17-15(19)18-11-4-3-5-12-18/h6-9,16H,2-5,10-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6574 kcal/mol

Physical Properties
Molecular Weight: 325.433 g/mol	logS: -2.44331	SlogP: 2.3927	Reactive groups: 0

Topological Properties
Globularity: 0.0636934	Sterimol/B1: 1.969	Sterimol/B2: 3.09956	Sterimol/B3: 4.72317
Sterimol/B4: 7.6822	Sterimol/L: 16.8425

Surface and Volume Properties
Accessible surface: 583.326	Positive charged surface: 397.204	Negative charged surface: 186.122	Volume: 305.125
Hydrophobic surface: 443.155	Hydrophilic surface: 140.171

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.