MMsINC Database Search


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MMsINC code: MMs01337337

Type: Neutral
Formula: C₁₅H₉Cl₂FN₂O₂S

SMILES:

Clc1cc(F)ccc1NC(=O)CSc1oc2c(n1)cc(Cl)cc2

InChI:

InChI=1/C15H9Cl2FN2O2S/c16-8-1-4-13-12(5-8)20-15(22-13)23-7-14(21)19-11-3-2-9(18)6-10(11)17/h1-6H,7H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.234 kcal/mol

Physical Properties
Molecular Weight: 371.219 g/mol	logS: -7.39802	SlogP: 5.0045	Reactive groups: 0

Topological Properties
Globularity: 0.0067721	Sterimol/B1: 2.097	Sterimol/B2: 2.55829	Sterimol/B3: 3.12378
Sterimol/B4: 6.18969	Sterimol/L: 20.0108

Surface and Volume Properties
Accessible surface: 573.888	Positive charged surface: 227.868	Negative charged surface: 346.021	Volume: 294.625
Hydrophobic surface: 458.102	Hydrophilic surface: 115.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.