MMsINC Database Search


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MMsINC code: MMs02519359

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S=C1NC(C(C(OCC)=O)=C(N1C)C)c1cc(O)ccc1

InChI:

InChI=1/C15H18N2O3S/c1-4-20-14(19)12-9(2)17(3)15(21)16-13(12)10-6-5-7-11(18)8-10/h5-8,13,18H,4H2,1-3H3,(H,16,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2117 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.83041	SlogP: 2.1858	Reactive groups: 0

Topological Properties
Globularity: 0.12949	Sterimol/B1: 2.75298	Sterimol/B2: 3.36709	Sterimol/B3: 4.11761
Sterimol/B4: 7.06793	Sterimol/L: 12.5237

Surface and Volume Properties
Accessible surface: 510.686	Positive charged surface: 326.262	Negative charged surface: 184.424	Volume: 285.5
Hydrophobic surface: 338.428	Hydrophilic surface: 172.258

Pharmacophoric Properties
Hydrogen bond donors: 2	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.