MMsINC Database Search


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MMsINC code: MMs01517784

Type: Ionized
Formula: C₁₆H₂₅N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C[NH+]1CCCCC1C

InChI:

InChI=1/C16H25N3O3S/c1-13-4-2-3-11-19(13)12-16(20)18-10-9-14-5-7-15(8-6-14)23(17,21)22/h5-8,13H,2-4,9-12H2,1H3,(H3,17,18,20,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0202 kcal/mol

Physical Properties
Molecular Weight: 339.46 g/mol	logS: -2.79834	SlogP: -0.22583	Reactive groups: 0

Topological Properties
Globularity: 0.0354463	Sterimol/B1: 2.17911	Sterimol/B2: 3.54454	Sterimol/B3: 3.89681
Sterimol/B4: 6.84194	Sterimol/L: 19.6341

Surface and Volume Properties
Accessible surface: 618.642	Positive charged surface: 393.669	Negative charged surface: 224.973	Volume: 324
Hydrophobic surface: 438.302	Hydrophilic surface: 180.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01517782
ENAMINE-ZINC03583749