MMsINC Database Search


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MMsINC code: MMs02192762

Type: Ionized
Formula: C₁₄H₁₃FN₃O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=S)Nc1ccc(F)cc1

InChI:

InChI=1/C14H14FN3O2S2/c15-11-3-5-12(6-4-11)18-14(21)17-9-10-1-7-13(8-2-10)22(16,19)20/h1-8H,9H2,(H4,16,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1813 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.95871	SlogP: 2.5503	Reactive groups: 0

Topological Properties
Globularity: 0.0463716	Sterimol/B1: 2.81617	Sterimol/B2: 3.76117	Sterimol/B3: 4.64628
Sterimol/B4: 5.58795	Sterimol/L: 18.4871

Surface and Volume Properties
Accessible surface: 564.576	Positive charged surface: 244.146	Negative charged surface: 320.43	Volume: 286.75
Hydrophobic surface: 365.441	Hydrophilic surface: 199.135

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

MMs02192761
NANOSIN-ZINC00448403