MMsINC Database Search


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MMsINC code: MMs03806331

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.511 kcal/mol

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

Topological Properties
Globularity: 0.200167	Sterimol/B1: 2.54347	Sterimol/B2: 3.99286	Sterimol/B3: 4.00673
Sterimol/B4: 7.89026	Sterimol/L: 14.3183

Surface and Volume Properties
Accessible surface: 525.874	Positive charged surface: 284.577	Negative charged surface: 241.297	Volume: 276.125
Hydrophobic surface: 368.669	Hydrophilic surface: 157.205

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.