MMsINC Database Search


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MMsINC code: MMs01669046

Type: Neutral
Formula: C₁₅H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(C(=O)NCCC)C

InChI:

InChI=1/C15H23N3O4S/c1-5-9-16-14(19)11(2)17-15(20)12-7-6-8-13(10-12)23(21,22)18(3)4/h6-8,10-11H,5,9H2,1-4H3,(H,16,19)(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5726 kcal/mol

Physical Properties
Molecular Weight: 341.432 g/mol	logS: -2.47333	SlogP: 0.5814	Reactive groups: 0

Topological Properties
Globularity: 0.0301484	Sterimol/B1: 3.73442	Sterimol/B2: 3.93882	Sterimol/B3: 4.49065
Sterimol/B4: 4.53214	Sterimol/L: 20.1213

Surface and Volume Properties
Accessible surface: 618.689	Positive charged surface: 413.045	Negative charged surface: 205.643	Volume: 320.375
Hydrophobic surface: 442.96	Hydrophilic surface: 175.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.