MMsINC Database Search


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MMsINC code: MMs01470325

Type: Neutral
Formula: C₁₉H₁₇ClFN₃O₂S

SMILES:

Clc1cc(N2C(=O)c3c(N=C2SCC(=O)NC(C)C)cccc3)ccc1F

InChI:

InChI=1/C19H17ClFN3O2S/c1-11(2)22-17(25)10-27-19-23-16-6-4-3-5-13(16)18(26)24(19)12-7-8-15(21)14(20)9-12/h3-9,11H,10H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.756 kcal/mol

Physical Properties
Molecular Weight: 405.881 g/mol	logS: -6.81342	SlogP: 4.3848	Reactive groups: 0

Topological Properties
Globularity: 0.0638632	Sterimol/B1: 3.38493	Sterimol/B2: 4.96848	Sterimol/B3: 6.98966
Sterimol/B4: 7.51037	Sterimol/L: 15.7962

Surface and Volume Properties
Accessible surface: 654.682	Positive charged surface: 345.983	Negative charged surface: 308.699	Volume: 351.125
Hydrophobic surface: 514.895	Hydrophilic surface: 139.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.