MMsINC Database Search


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MMsINC code: MMs02773299

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃S

SMILES:

Clc1ccc(SCCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1

InChI:

InChI=1/C16H15ClN2O3S/c1-11-2-5-13(19(21)22)10-15(11)18-16(20)8-9-23-14-6-3-12(17)4-7-14/h2-7,10H,8-9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0462 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -5.96962	SlogP: 4.67752	Reactive groups: 0

Topological Properties
Globularity: 0.0150479	Sterimol/B1: 1.97679	Sterimol/B2: 2.2997	Sterimol/B3: 3.3651
Sterimol/B4: 8.19713	Sterimol/L: 17.883

Surface and Volume Properties
Accessible surface: 589.66	Positive charged surface: 260.969	Negative charged surface: 328.691	Volume: 306.5
Hydrophobic surface: 442.488	Hydrophilic surface: 147.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.