MMsINC Database Search


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MMsINC code: MMs02265850

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂S

SMILES:

Clc1ccccc1C=1Nc2c(SC(C=1)c1ccc([N+](=O)[O-])cc1)cccc2

InChI:

InChI=1/C21H15ClN2O2S/c22-17-6-2-1-5-16(17)19-13-21(14-9-11-15(12-10-14)24(25)26)27-20-8-4-3-7-18(20)23-19/h1-13,21,23H/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.738 kcal/mol

Physical Properties
Molecular Weight: 394.882 g/mol	logS: -7.98327	SlogP: 6.6437	Reactive groups: 0

Topological Properties
Globularity: 0.127623	Sterimol/B1: 2.66271	Sterimol/B2: 2.95279	Sterimol/B3: 5.55234
Sterimol/B4: 10.7432	Sterimol/L: 15.5209

Surface and Volume Properties
Accessible surface: 612.527	Positive charged surface: 272.017	Negative charged surface: 340.509	Volume: 349
Hydrophobic surface: 489.445	Hydrophilic surface: 123.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.