MMsINC Database Search


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MMsINC code: MMs00105623

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S1\C(=C\c2ccc(OCC)cc2)\C(=O)N=C1N1CCCCCC1

InChI:

InChI=1/C18H22N2O2S/c1-2-22-15-9-7-14(8-10-15)13-16-17(21)19-18(23-16)20-11-5-3-4-6-12-20/h7-10,13H,2-6,11-12H2,1H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8815 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.41295	SlogP: 3.9316	Reactive groups: 0

Topological Properties
Globularity: 0.0303995	Sterimol/B1: 3.14266	Sterimol/B2: 3.42428	Sterimol/B3: 3.6587
Sterimol/B4: 5.71018	Sterimol/L: 18.7996

Surface and Volume Properties
Accessible surface: 593.788	Positive charged surface: 407.105	Negative charged surface: 186.683	Volume: 320.625
Hydrophobic surface: 469.755	Hydrophilic surface: 124.033

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.