MMsINC Database Search


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MMsINC code: MMs00920791

Type: Neutral
Formula: C₁₄H₈ClFN₄S₂

SMILES:

Clc1sc(cc1)C1=Nn2c(SC1)nnc2-c1cc(F)ccc1

InChI:

InChI=1/C14H8ClFN4S2/c15-12-5-4-11(22-12)10-7-21-14-18-17-13(20(14)19-10)8-2-1-3-9(16)6-8/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1434 kcal/mol

Physical Properties
Molecular Weight: 350.829 g/mol	logS: -7.78817	SlogP: 4.1572	Reactive groups: 0

Topological Properties
Globularity: 0.0197097	Sterimol/B1: 2.49416	Sterimol/B2: 3.1402	Sterimol/B3: 3.88762
Sterimol/B4: 6.7186	Sterimol/L: 15.5108

Surface and Volume Properties
Accessible surface: 523.56	Positive charged surface: 177.471	Negative charged surface: 346.089	Volume: 279.375
Hydrophobic surface: 409.049	Hydrophilic surface: 114.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.