MMsINC Database Search


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MMsINC code: MMs00368450

Type: Ionized
Formula: C₁₈H₁₆FN₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N\C(\C)=C\2/C(=NN(C/2=O)c2ccc(F)cc2)
C)cc1

InChI:

InChI=1/C18H17FN4O3S/c1-11(21-14-5-9-16(10-6-14)27(20,25)26)17-12(2)22-23(18(17)24)15-7-3-13(19)4-8-15/h3-10H,1-2H3,(H3,20,21,22,24,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2866 kcal/mol

Physical Properties
Molecular Weight: 387.415 g/mol	logS: -4.90032	SlogP: 2.9059	Reactive groups: 0

Topological Properties
Globularity: 0.0260505	Sterimol/B1: 1.9959	Sterimol/B2: 3.08931	Sterimol/B3: 3.38993
Sterimol/B4: 8.86391	Sterimol/L: 18.6122

Surface and Volume Properties
Accessible surface: 615.008	Positive charged surface: 287.242	Negative charged surface: 327.766	Volume: 334.75
Hydrophobic surface: 461.936	Hydrophilic surface: 153.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00368449
ASINEX-ZINC04736872