MMsINC Database Search


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MMsINC code: MMs03413193

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S(C)C1=C(Nc2ccc(OCC)cc2)C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C18H16N2O3S/c1-3-23-12-8-6-11(7-9-12)20-15-16(21)13-5-4-10-19-14(13)17(22)18(15)24-2/h4-10,20H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.363 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -4.63551	SlogP: 3.546	Reactive groups: 1

Topological Properties
Globularity: 0.129891	Sterimol/B1: 2.94532	Sterimol/B2: 4.50315	Sterimol/B3: 5.02935
Sterimol/B4: 7.138	Sterimol/L: 15.0421

Surface and Volume Properties
Accessible surface: 586.627	Positive charged surface: 348.005	Negative charged surface: 238.622	Volume: 313.5
Hydrophobic surface: 426.113	Hydrophilic surface: 160.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.