MMsINC Database Search


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MMsINC code: MMs01279221

Type: Neutral
Formula: C₁₄H₁₁ClN₄O₃S

SMILES:

Clc1ccc(S(=O)(=O)\N=C(/Nc2oc3c(n2)cccc3)\N)cc1

InChI:

InChI=1/C14H11ClN4O3S/c15-9-5-7-10(8-6-9)23(20,21)19-13(16)18-14-17-11-3-1-2-4-12(11)22-14/h1-8H,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9052 kcal/mol

Physical Properties
Molecular Weight: 350.786 g/mol	logS: -5.64194	SlogP: 2.5967	Reactive groups: 0

Topological Properties
Globularity: 0.0788297	Sterimol/B1: 3.62463	Sterimol/B2: 3.65108	Sterimol/B3: 4.57486
Sterimol/B4: 7.95895	Sterimol/L: 13.5168

Surface and Volume Properties
Accessible surface: 546.463	Positive charged surface: 260.943	Negative charged surface: 285.52	Volume: 284.875
Hydrophobic surface: 366.888	Hydrophilic surface: 179.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.