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MMsINC code: MMs01211786

Type: Ionized
Formula: C₁₄H₂₂N₃O₂S₂+

SMILES:

S1CC(=O)N(C(C(=O)NCC[NH+](C)C)C)C1c1sccc1

InChI:

InChI=1/C14H21N3O2S2/c1-10(13(19)15-6-7-16(2)3)17-12(18)9-21-14(17)11-5-4-8-20-11/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,15,19)/p+1/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9885 kcal/mol

Physical Properties
Molecular Weight: 328.481 g/mol	logS: -2.62642	SlogP: 0.0668	Reactive groups: 0

Topological Properties
Globularity: 0.151326	Sterimol/B1: 2.29206	Sterimol/B2: 2.31299	Sterimol/B3: 5.87439
Sterimol/B4: 8.32331	Sterimol/L: 14.7078

Surface and Volume Properties
Accessible surface: 563.82	Positive charged surface: 392.186	Negative charged surface: 171.635	Volume: 313.125
Hydrophobic surface: 392.673	Hydrophilic surface: 171.147

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01211785
COMGENEX-ZINC06832470