MMsINC Database Search


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MMsINC code: MMs02133847

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

s1c(nc(C)c1C(OCC)=O)-c1cc2CCOc2cc1

InChI:

InChI=1/C15H15NO3S/c1-3-18-15(17)13-9(2)16-14(20-13)11-4-5-12-10(8-11)6-7-19-12/h4-5,8H,3,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3862 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -4.34967	SlogP: 3.23009	Reactive groups: 0

Topological Properties
Globularity: 0.0135994	Sterimol/B1: 1.969	Sterimol/B2: 2.60985	Sterimol/B3: 2.81645
Sterimol/B4: 8.17319	Sterimol/L: 16.4459

Surface and Volume Properties
Accessible surface: 536.243	Positive charged surface: 348.665	Negative charged surface: 187.578	Volume: 268
Hydrophobic surface: 453.179	Hydrophilic surface: 83.064

Pharmacophoric Properties
Hydrogen bond donors: 0	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.