MMsINC Database Search


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MMsINC code: MMs01723711

Type: Neutral
Formula: C₁₄H₁₂ClN₄O₃S+

SMILES:

Clc1ccc(S(=O)(=O)NC(=[NH2+])Nc2oc3c(n2)cccc3)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-81.9206 kcal/mol

Physical Properties
Molecular Weight: 351.794 g/mol	logS: -5.61755	SlogP: 0.9867	Reactive groups: 0

Topological Properties
Globularity: 0.108591	Sterimol/B1: 3.93061	Sterimol/B2: 3.94516	Sterimol/B3: 4.32764
Sterimol/B4: 5.75148	Sterimol/L: 16.12

Surface and Volume Properties
Accessible surface: 551.886	Positive charged surface: 266.094	Negative charged surface: 285.792	Volume: 285.875
Hydrophobic surface: 375.921	Hydrophilic surface: 175.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.