MMsINC Database Search


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MMsINC code: MMs01528866

Type: Ionized
Formula: C₈H₁₂N₂O₂S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C([NH3+])C

InChI:

InChI=1/C8H11N2O2S/c1-6(9)7-2-4-8(5-3-7)13(10,11)12/h2-6H,9H2,1H3,(H-,10,11,12)/q-1/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1713 kcal/mol

Physical Properties
Molecular Weight: 200.262 g/mol	logS: -1.60362	SlogP: 0.0566	Reactive groups: 0

Topological Properties
Globularity: 0.118231	Sterimol/B1: 2.47641	Sterimol/B2: 2.52447	Sterimol/B3: 4.10093
Sterimol/B4: 4.61006	Sterimol/L: 11.9639

Surface and Volume Properties
Accessible surface: 388.081	Positive charged surface: 213.52	Negative charged surface: 174.56	Volume: 180.375
Hydrophobic surface: 199.341	Hydrophilic surface: 188.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
Chiral centers: 1

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:

MMs01528865
ENAMINE-ZINC03887706