MMsINC Database Search


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MMsINC code: MMs01844161

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄S

SMILES:

Clc1ccc(cc1)C=1NOC(C=1)CN1S(=O)(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H13ClN2O4S/c18-12-7-5-11(6-8-12)15-9-13(24-19-15)10-20-17(21)14-3-1-2-4-16(14)25(20,22)23/h1-9,13,19H,10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.521 kcal/mol

Physical Properties
Molecular Weight: 376.82 g/mol	logS: -4.8888	SlogP: 2.429	Reactive groups: 0

Topological Properties
Globularity: 0.0207405	Sterimol/B1: 2.52019	Sterimol/B2: 2.94722	Sterimol/B3: 3.37217
Sterimol/B4: 6.13631	Sterimol/L: 19.5899

Surface and Volume Properties
Accessible surface: 583.81	Positive charged surface: 257.925	Negative charged surface: 325.884	Volume: 312.875
Hydrophobic surface: 437.923	Hydrophilic surface: 145.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.