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MMsINC code: MMs01725988

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)=3.09786e+08 kcal/mol

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

Topological Properties
Globularity: 0.0705422	Sterimol/B1: 2.35725	Sterimol/B2: 4.11991	Sterimol/B3: 4.56702
Sterimol/B4: 5.39688	Sterimol/L: 15.3708

Surface and Volume Properties
Accessible surface: 537.805	Positive charged surface: 344.342	Negative charged surface: 176.079	Volume: 302.125
Hydrophobic surface: 326.139	Hydrophilic surface: 211.666

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:

MMs01725987
FDA-ZINC03830206