MMsINC Database Search


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MMsINC code: MMs03909465

Type: Neutral
Formula: C₁₆H₁₀ClFN₂O₃S₂

SMILES:

Clc1sc(cc1)\C=C\1/SC(=O)N(CC(=O)Nc2ccccc2F)C/1=O

InChI:

InChI=1/C16H10ClFN2O3S2/c17-13-6-5-9(24-13)7-12-15(22)20(16(23)25-12)8-14(21)19-11-4-2-1-3-10(11)18/h1-7H,8H2,(H,19,21)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3556 kcal/mol

Physical Properties
Molecular Weight: 396.85 g/mol	logS: -6.1283	SlogP: 4.2156	Reactive groups: 0

Topological Properties
Globularity: 0.0929807	Sterimol/B1: 2.54917	Sterimol/B2: 5.55656	Sterimol/B3: 6.09047
Sterimol/B4: 6.23647	Sterimol/L: 15.5383

Surface and Volume Properties
Accessible surface: 587.741	Positive charged surface: 236.979	Negative charged surface: 350.762	Volume: 313.5
Hydrophobic surface: 442.715	Hydrophilic surface: 145.026

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.