MMsINC Database Search


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MMsINC code: MMs03381433

Type: Ionized
Formula: C₈H₇ClN₅O₂S-

SMILES:

Clc1nn(nc1N)-c1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C8H7ClN5O2S/c9-7-8(10)13-14(12-7)5-1-3-6(4-2-5)17(11,15)16/h1-4H,(H3-,10,11,13,15,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.585 kcal/mol

Physical Properties
Molecular Weight: 272.696 g/mol	logS: -2.38774	SlogP: 0.4745	Reactive groups: 0

Topological Properties
Globularity: 0.0249638	Sterimol/B1: 2.75365	Sterimol/B2: 2.88652	Sterimol/B3: 3.42723
Sterimol/B4: 4.9686	Sterimol/L: 13.8959

Surface and Volume Properties
Accessible surface: 440.679	Positive charged surface: 165.666	Negative charged surface: 275.013	Volume: 207.25
Hydrophobic surface: 221.571	Hydrophilic surface: 219.108

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03381432
PUBCHEM-ZINC05770161