MMsINC Database Search


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MMsINC code: MMs03610470

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S=C(Nc1cc(ccc1)-c1oc(cc1)CO)NC(=O)CC

InChI:

InChI=1/C15H16N2O3S/c1-2-14(19)17-15(21)16-11-5-3-4-10(8-11)13-7-6-12(9-18)20-13/h3-8,18H,2,9H2,1H3,(H2,16,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.552 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -5.17736	SlogP: 2.9283	Reactive groups: 0

Topological Properties
Globularity: 0.030354	Sterimol/B1: 2.92528	Sterimol/B2: 3.71662	Sterimol/B3: 3.79118
Sterimol/B4: 8.29965	Sterimol/L: 15.8272

Surface and Volume Properties
Accessible surface: 558.523	Positive charged surface: 346.082	Negative charged surface: 212.441	Volume: 280.125
Hydrophobic surface: 354.583	Hydrophilic surface: 203.94

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.