MMsINC Database Search


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MMsINC code: MMs00062629

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S

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)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0581 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -2.07008	SlogP: 1.6363	Reactive groups: 0

Topological Properties
Globularity: 0.0509084	Sterimol/B1: 3.25221	Sterimol/B2: 3.40429	Sterimol/B3: 4.11851
Sterimol/B4: 4.63916	Sterimol/L: 15.3557

Surface and Volume Properties
Accessible surface: 473.57	Positive charged surface: 325.858	Negative charged surface: 147.712	Volume: 238.375
Hydrophobic surface: 327.014	Hydrophilic surface: 146.556

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00062630
ASINEX-ZINC00040759