MMsINC Database Search


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MMsINC code: MMs01798001

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S=C(Nc1ccc(cc1)CC(OC)=O)NCCO

InChI:

InChI=1/C12H16N2O3S/c1-17-11(16)8-9-2-4-10(5-3-9)14-12(18)13-6-7-15/h2-5,15H,6-8H2,1H3,(H2,13,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8743 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -2.88549	SlogP: 0.68077	Reactive groups: 1

Topological Properties
Globularity: 0.0506086	Sterimol/B1: 2.21713	Sterimol/B2: 2.71767	Sterimol/B3: 4.79353
Sterimol/B4: 5.06842	Sterimol/L: 17.8101

Surface and Volume Properties
Accessible surface: 515.726	Positive charged surface: 369.295	Negative charged surface: 146.431	Volume: 248.625
Hydrophobic surface: 339.756	Hydrophilic surface: 175.97

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

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.