MMsINC Database Search


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MMsINC code: MMs01323970

Type: Ionized
Formula: C₉H₈N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)CC#N)cc1

InChI:

InChI=1/C9H9N3O3S/c10-6-5-9(13)12-7-1-3-8(4-2-7)16(11,14)15/h1-4H,5H2,(H3,11,12,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4609 kcal/mol

Physical Properties
Molecular Weight: 238.247 g/mol	logS: -2.09726	SlogP: 0.510384	Reactive groups: 0

Topological Properties
Globularity: 0.0320914	Sterimol/B1: 2.69021	Sterimol/B2: 2.84982	Sterimol/B3: 3.30555
Sterimol/B4: 4.88938	Sterimol/L: 14.8567

Surface and Volume Properties
Accessible surface: 426.133	Positive charged surface: 190.85	Negative charged surface: 235.283	Volume: 197
Hydrophobic surface: 194.821	Hydrophilic surface: 231.312

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:

MMs01323969
ENAMINE-ZINC03239609