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AURORAFEINCHEMIE-ZINC00028233

MMsINC code: MMs00445531

Type: Tautomer
Formula: C₇H₈N₂O₂S

SMILES:

s1ccnc1NC(=O)CC(=O)C

InChI:

InChI=1/C7H8N2O2S/c1-5(10)4-6(11)9-7-8-2-3-12-7/h2-3H,4H2,1H3,(H,8,9,11)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.458 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 184.219 g/mol	logS: -1.27897	SlogP: 1.0607	Reactive groups: 1

Topological Properties
Globularity: 0.0150953	Sterimol/B1: 2.37488	Sterimol/B2: 2.37537	Sterimol/B3: 3.2836
Sterimol/B4: 3.35733	Sterimol/L: 12.9447

Surface and Volume Properties
Accessible surface: 365.125	Positive charged surface: 221.172	Negative charged surface: 143.952	Volume: 161.375
Hydrophobic surface: 257.18	Hydrophilic surface: 107.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00445528
AURORAFEINCHEMIE-ZINC00028233