MMsINC Database Search


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MMsINC code: MMs01381724

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(C)c1ccccc1NC(=O)CNCC(O)C

InChI:

InChI=1/C12H18N2O2S/c1-9(15)7-13-8-12(16)14-10-5-3-4-6-11(10)17-2/h3-6,9,13,15H,7-8H2,1-2H3,(H,14,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.946 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -2.49998	SlogP: 1.3174	Reactive groups: 0

Topological Properties
Globularity: 0.0332362	Sterimol/B1: 3.03513	Sterimol/B2: 3.54437	Sterimol/B3: 4.73918
Sterimol/B4: 5.37032	Sterimol/L: 15.8575

Surface and Volume Properties
Accessible surface: 509.77	Positive charged surface: 326.088	Negative charged surface: 183.683	Volume: 247.625
Hydrophobic surface: 357.31	Hydrophilic surface: 152.46

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

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Ions/Tautomers related molecules: no related molecules available.