MMsINC Database Search


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MMsINC code: MMs01659624

Type: Ionized
Formula: C₁₈H₁₄NO₂S-

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)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4071 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -5.32678	SlogP: 3.44704	Reactive groups: 0

Topological Properties
Globularity: 0.013906	Sterimol/B1: 2.32973	Sterimol/B2: 2.46671	Sterimol/B3: 3.08732
Sterimol/B4: 5.94637	Sterimol/L: 18.6179

Surface and Volume Properties
Accessible surface: 559.745	Positive charged surface: 269.335	Negative charged surface: 290.411	Volume: 292.75
Hydrophobic surface: 442.162	Hydrophilic surface: 117.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01659623
ENAMINE-ZINC06203385