MMsINC Database Search


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MMsINC code: MMs01327419

Type: Neutral
Formula: C₂₁H₁₄ClFN₂O₄S₂

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc2oc(SCC(=O)c3ccccc3F)nc2cc1

InChI:

InChI=1/C21H14ClFN2O4S2/c22-15-6-2-4-8-17(15)25-31(27,28)13-9-10-18-20(11-13)29-21(24-18)30-12-19(26)14-5-1-3-7-16(14)23/h1-11,25H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9525 kcal/mol

Physical Properties
Molecular Weight: 476.936 g/mol	logS: -8.42839	SlogP: 5.3961	Reactive groups: 0

Topological Properties
Globularity: 0.0558007	Sterimol/B1: 3.9902	Sterimol/B2: 4.11947	Sterimol/B3: 5.0399
Sterimol/B4: 6.57802	Sterimol/L: 18.473

Surface and Volume Properties
Accessible surface: 688.909	Positive charged surface: 298.69	Negative charged surface: 390.218	Volume: 385.875
Hydrophobic surface: 504.143	Hydrophilic surface: 184.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.