MMsINC Database Search


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MMsINC code: MMs00672584

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S1\C(=C\c2c3c(n(c2)CC)cccc3)\C(=O)N(CC(OCC)=O)C1=O

InChI:

InChI=1/C18H18N2O4S/c1-3-19-10-12(13-7-5-6-8-14(13)19)9-15-17(22)20(18(23)25-15)11-16(21)24-4-2/h5-10H,3-4,11H2,1-2H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5716 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.23117	SlogP: 3.527	Reactive groups: 1

Topological Properties
Globularity: 0.0558497	Sterimol/B1: 2.38585	Sterimol/B2: 2.55002	Sterimol/B3: 4.47156
Sterimol/B4: 9.38429	Sterimol/L: 16.7447

Surface and Volume Properties
Accessible surface: 611.497	Positive charged surface: 360.717	Negative charged surface: 245.691	Volume: 326.125
Hydrophobic surface: 413.093	Hydrophilic surface: 198.404

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.