MMsINC Database Search


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MMsINC code: MMs01659623

Type: Neutral
Formula: C₁₈H₁₅NO₂S

SMILES:

s1c2cc(C)c(cc2nc1\C=C\c1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C18H15NO2S/c1-11-9-15-16(10-12(11)2)22-17(19-15)8-5-13-3-6-14(7-4-13)18(20)21/h3-10H,1-2H3,(H,20,21)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0009 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -5.06633	SlogP: 4.78174	Reactive groups: 0

Topological Properties
Globularity: 0.00328585	Sterimol/B1: 2.18227	Sterimol/B2: 2.36338	Sterimol/B3: 2.51184
Sterimol/B4: 6.29085	Sterimol/L: 19.0737

Surface and Volume Properties
Accessible surface: 564.399	Positive charged surface: 291.685	Negative charged surface: 272.715	Volume: 293
Hydrophobic surface: 442.283	Hydrophilic surface: 122.116

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01659624
ENAMINE-ZINC06203385