MMsINC Database Search


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MMsINC code: MMs02191840

Type: Ionized
Formula: C₁₁H₁₂NO₂S-

SMILES:

S=C(Cc1ccc(N(C)C)cc1)C(=O)[O-]

InChI:

InChI=1/C11H13NO2S/c1-12(2)9-5-3-8(4-6-9)7-10(15)11(13)14/h3-6H,7H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9334 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -3.18824	SlogP: 0.41487	Reactive groups: 0

Topological Properties
Globularity: 0.0788899	Sterimol/B1: 2.37769	Sterimol/B2: 3.0819	Sterimol/B3: 4.01651
Sterimol/B4: 5.41446	Sterimol/L: 12.7118

Surface and Volume Properties
Accessible surface: 429.653	Positive charged surface: 252.17	Negative charged surface: 177.483	Volume: 213.125
Hydrophobic surface: 288.31	Hydrophilic surface: 141.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02191839
NANOSIN-ZINC00254977