MMsINC Database Search


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MMsINC code: MMs01233187

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃S

SMILES:

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

InChI:

InChI=1/C15H13ClN2O3S/c1-10-2-5-12(18(20)21)8-14(10)17-15(19)9-22-13-6-3-11(16)4-7-13/h2-8H,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5298 kcal/mol

Physical Properties
Molecular Weight: 336.799 g/mol	logS: -6.0877	SlogP: 4.28742	Reactive groups: 0

Topological Properties
Globularity: 0.0122911	Sterimol/B1: 1.98227	Sterimol/B2: 2.39216	Sterimol/B3: 2.82996
Sterimol/B4: 8.18372	Sterimol/L: 17.8427

Surface and Volume Properties
Accessible surface: 557.259	Positive charged surface: 234.192	Negative charged surface: 323.067	Volume: 289.125
Hydrophobic surface: 408.836	Hydrophilic surface: 148.423

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.