MMsINC Database Search


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MMsINC code: MMs02800522

Type: Neutral
Formula: C₁₈H₁₃ClFN₃O₂S

SMILES:

Clc1cc(NC(=O)c2sc(nc2C)NC(=O)c2ccccc2F)ccc1

InChI:

InChI=1/C18H13ClFN3O2S/c1-10-15(17(25)22-12-6-4-5-11(19)9-12)26-18(21-10)23-16(24)13-7-2-3-8-14(13)20/h2-9H,1H3,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.112 kcal/mol

Physical Properties
Molecular Weight: 389.838 g/mol	logS: -6.29181	SlogP: 4.74862	Reactive groups: 0

Topological Properties
Globularity: 0.0111906	Sterimol/B1: 2.23526	Sterimol/B2: 2.35421	Sterimol/B3: 4.00234
Sterimol/B4: 8.15464	Sterimol/L: 19.6073

Surface and Volume Properties
Accessible surface: 614.564	Positive charged surface: 291.494	Negative charged surface: 323.07	Volume: 327.375
Hydrophobic surface: 518.436	Hydrophilic surface: 96.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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.