MMsINC Database Search


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MMsINC code: MMs01256961

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃S

SMILES:

Clc1ccccc1SCCC(=O)Nc1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C16H15ClN2O3S/c1-11-6-7-12(10-14(11)19(21)22)18-16(20)8-9-23-15-5-3-2-4-13(15)17/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)=91.1713 kcal/mol

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

Topological Properties
Globularity: 0.0180149	Sterimol/B1: 2.70702	Sterimol/B2: 2.9539	Sterimol/B3: 3.5752
Sterimol/B4: 6.18002	Sterimol/L: 18.882

Surface and Volume Properties
Accessible surface: 585.128	Positive charged surface: 272.83	Negative charged surface: 312.299	Volume: 307.125
Hydrophobic surface: 443.191	Hydrophilic surface: 141.937

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.