MMsINC Database Search


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MMsINC code: MMs00085901

Type: Neutral
Formula: C₁₃H₇ClN₂O₃S

SMILES:

Clc1cc(Sc2oc3c(n2)cccc3)c([N+](=O)[O-])cc1

InChI:

InChI=1/C13H7ClN2O3S/c14-8-5-6-10(16(17)18)12(7-8)20-13-15-9-3-1-2-4-11(9)19-13/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7313 kcal/mol

Physical Properties
Molecular Weight: 306.729 g/mol	logS: -6.98641	SlogP: 4.5406	Reactive groups: 0

Topological Properties
Globularity: 0.145097	Sterimol/B1: 4.02495	Sterimol/B2: 4.15897	Sterimol/B3: 4.28114
Sterimol/B4: 4.74878	Sterimol/L: 13.8343

Surface and Volume Properties
Accessible surface: 486.24	Positive charged surface: 180.355	Negative charged surface: 305.884	Volume: 245.5
Hydrophobic surface: 387.164	Hydrophilic surface: 99.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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.