MMsINC Database Search


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MMsINC code: MMs01423871

Type: Ionized
Formula: C₉H₁₄N₂O₂S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C([NH2+]C)C

InChI:

InChI=1/C9H13N2O2S/c1-7(11-2)8-3-5-9(6-4-8)14(10,12)13/h3-7,11H,1-2H3,(H-,10,12,13)/q-1/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.642 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -1.6792	SlogP: 0.0079	Reactive groups: 0

Topological Properties
Globularity: 0.131266	Sterimol/B1: 2.23963	Sterimol/B2: 2.40211	Sterimol/B3: 4.27897
Sterimol/B4: 4.68484	Sterimol/L: 12.5084

Surface and Volume Properties
Accessible surface: 420.381	Positive charged surface: 246.646	Negative charged surface: 173.735	Volume: 199.625
Hydrophobic surface: 247.045	Hydrophilic surface: 173.336

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

search links for this molecule:

Parent related molecule:

MMs01423870
ENAMINE-ZINC03407832