MMsINC Database Search


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MMsINC code: MMs02778399

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₅S

SMILES:

Clc1cc(\C=C/2\SC(=O)N(Cc3cc([N+](=O)[O-])ccc3)C\2=O)c(O)cc1

InChI:

InChI=1/C17H11ClN2O5S/c18-12-4-5-14(21)11(7-12)8-15-16(22)19(17(23)26-15)9-10-2-1-3-13(6-10)20(24)25/h1-8,21H,9H2/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5007 kcal/mol

Physical Properties
Molecular Weight: 390.803 g/mol	logS: -5.91514	SlogP: 4.4567	Reactive groups: 0

Topological Properties
Globularity: 0.0676926	Sterimol/B1: 2.22224	Sterimol/B2: 4.03688	Sterimol/B3: 5.26532
Sterimol/B4: 6.15193	Sterimol/L: 15.8367

Surface and Volume Properties
Accessible surface: 582.051	Positive charged surface: 227.232	Negative charged surface: 354.819	Volume: 315.75
Hydrophobic surface: 353.153	Hydrophilic surface: 228.898

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.