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MMsINC code: MMs01311934

Type: Ionized
Formula: C₈H₁₁N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])CCc1ccc(N)cc1

InChI:

InChI=1/C8H11N2O2S/c9-8-3-1-7(2-4-8)5-6-13(10,11)12/h1-4H,5-6,9H2,(H-,10,11,12)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8421 kcal/mol

Physical Properties
Molecular Weight: 199.254 g/mol	logS: -1.36227	SlogP: 0.42397	Reactive groups: 0

Topological Properties
Globularity: 0.0719512	Sterimol/B1: 2.45202	Sterimol/B2: 2.79377	Sterimol/B3: 3.66238
Sterimol/B4: 4.89686	Sterimol/L: 12.931

Surface and Volume Properties
Accessible surface: 392.809	Positive charged surface: 208.865	Negative charged surface: 183.944	Volume: 178.875
Hydrophobic surface: 220.834	Hydrophilic surface: 171.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs01311933
ENAMINE-ZINC03218612