MMsINC Database Search


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MMsINC code: MMs00062628

Type: Ionized
Formula: C₁₂H₁₅N₂O₂S-

SMILES:

S1CC(NC1c1ccc(N(C)C)cc1)C(=O)[O-]

InChI:

InChI=1/C12H16N2O2S/c1-14(2)9-5-3-8(4-6-9)11-13-10(7-17-11)12(15)16/h3-6,10-11,13H,7H2,1-2H3,(H,15,16)/p-1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4007 kcal/mol

Physical Properties
Molecular Weight: 251.33 g/mol	logS: -2.33053	SlogP: 0.3016	Reactive groups: 0

Topological Properties
Globularity: 0.0768114	Sterimol/B1: 3.41199	Sterimol/B2: 4.10124	Sterimol/B3: 4.53855
Sterimol/B4: 4.66276	Sterimol/L: 14.6099

Surface and Volume Properties
Accessible surface: 464.415	Positive charged surface: 300.973	Negative charged surface: 163.442	Volume: 237.625
Hydrophobic surface: 315.998	Hydrophilic surface: 148.417

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

MMs00062627
ASINEX-ZINC00040758