MMsINC Database Search


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MMsINC code: MMs03591957

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₅S

SMILES:

Clc1ccc(cc1)CN1C(=O)/C(/SC1=O)=C/c1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C17H11ClN2O5S/c18-12-4-1-10(2-5-12)9-19-16(22)15(26-17(19)23)8-11-3-6-14(21)13(7-11)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)=71.2318 kcal/mol

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

Topological Properties
Globularity: 0.0638557	Sterimol/B1: 3.63726	Sterimol/B2: 3.64918	Sterimol/B3: 5.58907
Sterimol/B4: 5.62774	Sterimol/L: 14.4642

Surface and Volume Properties
Accessible surface: 554.745	Positive charged surface: 225.735	Negative charged surface: 329.01	Volume: 315.625
Hydrophobic surface: 346.192	Hydrophilic surface: 208.553

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.