MMsINC Database Search


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MMsINC code: MMs01670144

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(Cc1occc1)CCNC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C18H18N2O3S/c1-13-16(17(20-23-13)14-6-3-2-4-7-14)18(21)19-9-11-24-12-15-8-5-10-22-15/h2-8,10H,9,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.13 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -5.39728	SlogP: 4.17262	Reactive groups: 0

Topological Properties
Globularity: 0.0269084	Sterimol/B1: 2.21021	Sterimol/B2: 3.00202	Sterimol/B3: 3.77113
Sterimol/B4: 10.3461	Sterimol/L: 17.8758

Surface and Volume Properties
Accessible surface: 623.135	Positive charged surface: 325.288	Negative charged surface: 297.847	Volume: 323.125
Hydrophobic surface: 509.531	Hydrophilic surface: 113.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.