MMsINC Database Search


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MMsINC code: MMs00527475

Type: Neutral
Formula: C₁₇H₁₂ClFN₂O₂S

SMILES:

Clc1ccc(cc1)C1SCC2N1C(=O)N(C2=O)c1ccc(F)cc1

InChI:

InChI=1/C17H12ClFN2O2S/c18-11-3-1-10(2-4-11)16-21-14(9-24-16)15(22)20(17(21)23)13-7-5-12(19)6-8-13/h1-8,14,16H,9H2/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2839 kcal/mol

Physical Properties
Molecular Weight: 362.812 g/mol	logS: -5.57098	SlogP: 4.1574	Reactive groups: 0

Topological Properties
Globularity: 0.0621028	Sterimol/B1: 2.41722	Sterimol/B2: 4.03192	Sterimol/B3: 5.53773
Sterimol/B4: 5.69097	Sterimol/L: 14.7697

Surface and Volume Properties
Accessible surface: 537.946	Positive charged surface: 239.681	Negative charged surface: 298.264	Volume: 299.625
Hydrophobic surface: 443.123	Hydrophilic surface: 94.823

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.