MMsINC Database Search


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MMsINC code: MMs00171064

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)ccc1CNC(=O)CN1S(=O)(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H12Cl2N2O4S/c17-11-6-5-10(13(18)7-11)8-19-15(21)9-20-16(22)12-3-1-2-4-14(12)25(20,23)24/h1-7H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9661 kcal/mol

Physical Properties
Molecular Weight: 399.254 g/mol	logS: -5.23552	SlogP: 2.7207	Reactive groups: 0

Topological Properties
Globularity: 0.032955	Sterimol/B1: 2.89341	Sterimol/B2: 2.98952	Sterimol/B3: 3.76294
Sterimol/B4: 5.73937	Sterimol/L: 19.4743

Surface and Volume Properties
Accessible surface: 603.396	Positive charged surface: 245.112	Negative charged surface: 358.283	Volume: 316.375
Hydrophobic surface: 456.437	Hydrophilic surface: 146.959

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.