MMsINC Database Search


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MMsINC code: MMs03806330

Type: Neutral
Formula: C₁₆H₁₆NO₂S-

SMILES:

S(C(c1ccccc1)c1ccccc1)CC([NH-])C(O)=O

InChI:

InChI=1/C16H16NO2S/c17-14(16(18)19)11-20-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15,17H,11H2,(H,18,19)/q-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.07 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.82981	SlogP: 3.3408	Reactive groups: 0

Topological Properties
Globularity: 0.174381	Sterimol/B1: 2.53985	Sterimol/B2: 3.70298	Sterimol/B3: 4.03422
Sterimol/B4: 8.89682	Sterimol/L: 14.4652

Surface and Volume Properties
Accessible surface: 526.848	Positive charged surface: 285.547	Negative charged surface: 241.301	Volume: 277.125
Hydrophobic surface: 369.564	Hydrophilic surface: 157.284

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	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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Ions/Tautomers related molecules: no related molecules available.