MMsINC Database Search


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MMsINC code: MMs01347199

Type: Ionized
Formula: C₁₇H₁₃Cl₂N₂O₄S-

SMILES:

Clc1c(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])cccc1Cl

InChI:

InChI=1/C17H14Cl2N2O4S/c18-12-5-3-7-15(16(12)19)26(24,25)21-14(17(22)23)8-10-9-20-13-6-2-1-4-11(10)13/h1-7,9,14,20-21H,8H2,(H,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5479 kcal/mol

Physical Properties
Molecular Weight: 412.273 g/mol	logS: -5.067	SlogP: 2.11417	Reactive groups: 0

Topological Properties
Globularity: 0.141804	Sterimol/B1: 2.61203	Sterimol/B2: 4.21259	Sterimol/B3: 5.05372
Sterimol/B4: 6.84562	Sterimol/L: 15.7021

Surface and Volume Properties
Accessible surface: 575.851	Positive charged surface: 233.213	Negative charged surface: 339.77	Volume: 333.375
Hydrophobic surface: 418.851	Hydrophilic surface: 157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01347198
ENAMINE-ZINC03279593