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MMsINC code: MMs01725986

Type: Ionized
Formula: C₁₅H₂₂N₃O₃S-

SMILES:

S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2\N=C/N1CCCCCC1

InChI:

InChI=1/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/p-1/b16-9-/t10-,11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.83323e+08 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -2.75167	SlogP: 0.0715	Reactive groups: 0

Topological Properties
Globularity: 0.0957386	Sterimol/B1: 2.36963	Sterimol/B2: 3.11724	Sterimol/B3: 5.66336
Sterimol/B4: 6.46336	Sterimol/L: 15.0524

Surface and Volume Properties
Accessible surface: 526.649	Positive charged surface: 330.047	Negative charged surface: 178.012	Volume: 305.125
Hydrophobic surface: 318.037	Hydrophilic surface: 208.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs01725985
FDA-ZINC03830205