MMsINC Database Search


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MMsINC code: MMs00527447

Type: Neutral
Formula: C₁₇H₁₂ClFN₂O₂S

SMILES:

Clc1ccc(N2C(=O)C3N(C(SC3)c3ccc(F)cc3)C2=O)cc1

InChI:

InChI=1/C17H12ClFN2O2S/c18-11-3-7-13(8-4-11)20-15(22)14-9-24-16(21(14)17(20)23)10-1-5-12(19)6-2-10/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)=83.3119 kcal/mol

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

Topological Properties
Globularity: 0.0937849	Sterimol/B1: 3.09857	Sterimol/B2: 3.19578	Sterimol/B3: 4.91157
Sterimol/B4: 6.40748	Sterimol/L: 16.4497

Surface and Volume Properties
Accessible surface: 542.647	Positive charged surface: 231.365	Negative charged surface: 311.282	Volume: 300.75
Hydrophobic surface: 437.111	Hydrophilic surface: 105.536

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.