MMsINC Database Search


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MMsINC code: MMs00568787

Type: Neutral
Formula: C₁₇H₁₂FN₃O₃S₂

SMILES:

S1CC2N(C1c1cc([N+](=O)[O-])ccc1)C(=S)N(C2=O)c1ccc(F)cc1

InChI:

InChI=1/C17H12FN3O3S2/c18-11-4-6-12(7-5-11)19-15(22)14-9-26-16(20(14)17(19)25)10-2-1-3-13(8-10)21(23)24/h1-8,14,16H,9H2/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.321 kcal/mol

Physical Properties
Molecular Weight: 389.431 g/mol	logS: -7.09882	SlogP: 3.5771	Reactive groups: 0

Topological Properties
Globularity: 0.0798311	Sterimol/B1: 2.62578	Sterimol/B2: 2.70641	Sterimol/B3: 4.70948
Sterimol/B4: 7.35974	Sterimol/L: 16.0472

Surface and Volume Properties
Accessible surface: 560.146	Positive charged surface: 233.56	Negative charged surface: 326.587	Volume: 317.875
Hydrophobic surface: 357.112	Hydrophilic surface: 203.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.