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MMsINC code: MMs01115312

Type: Ionized
Formula: C₁₈H₁₆N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N2N=C(C)\C(=C\c3ccc(cc3)C)\C2=O)cc1

InChI:

InChI=1/C18H16N3O3S/c1-12-3-5-14(6-4-12)11-17-13(2)20-21(18(17)22)15-7-9-16(10-8-15)25(19,23)24/h3-11H,1-2H3,(H-,19,23,24)/q-1/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6752 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -5.18345	SlogP: 2.77272	Reactive groups: 0

Topological Properties
Globularity: 0.0446577	Sterimol/B1: 2.39159	Sterimol/B2: 3.52216	Sterimol/B3: 3.58684
Sterimol/B4: 9.01034	Sterimol/L: 17.4448

Surface and Volume Properties
Accessible surface: 600.456	Positive charged surface: 310.856	Negative charged surface: 289.6	Volume: 322.375
Hydrophobic surface: 453.585	Hydrophilic surface: 146.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs01115311
CHEMSTAR-ZINC04525940