MMsINC Database Search


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MMsINC code: MMs02156200

Type: Neutral
Formula: C₁₄H₁₀ClFN₂OS

SMILES:

Clc1cccc(F)c1N1C(SCC1=O)c1cccnc1

InChI:

InChI=1/C14H10ClFN2OS/c15-10-4-1-5-11(16)13(10)18-12(19)8-20-14(18)9-3-2-6-17-7-9/h1-7,14H,8H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.249 kcal/mol

Physical Properties
Molecular Weight: 308.764 g/mol	logS: -4.04146	SlogP: 3.7482	Reactive groups: 0

Topological Properties
Globularity: 0.355902	Sterimol/B1: 2.55938	Sterimol/B2: 3.5009	Sterimol/B3: 4.74679
Sterimol/B4: 8.8323	Sterimol/L: 11.0082

Surface and Volume Properties
Accessible surface: 460.877	Positive charged surface: 233.004	Negative charged surface: 227.873	Volume: 256.125
Hydrophobic surface: 373.662	Hydrophilic surface: 87.215

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.