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MMsINC code: MMs03082653

Type: Ionized
Formula: C₁₁H₁₅N₂O₂S-

SMILES:

S(=[NH])(=[NH])(CC(Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C11H16N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2048 kcal/mol

Physical Properties
Molecular Weight: 239.319 g/mol	logS: -2.38442	SlogP: -0.22523	Reactive groups: 0

Topological Properties
Globularity: 0.142863	Sterimol/B1: 2.25421	Sterimol/B2: 3.48576	Sterimol/B3: 4.84531
Sterimol/B4: 5.7262	Sterimol/L: 13.0084

Surface and Volume Properties
Accessible surface: 442.322	Positive charged surface: 221.033	Negative charged surface: 221.289	Volume: 227.375
Hydrophobic surface: 273.56	Hydrophilic surface: 168.762

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs03082652
PUBCHEM-ZINC03874902