MMsINC Database Search


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MMsINC code: MMs03082651

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S

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)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7167 kcal/mol

Physical Properties
Molecular Weight: 240.327 g/mol	logS: -2.12397	SlogP: 1.10947	Reactive groups: 0

Topological Properties
Globularity: 0.132715	Sterimol/B1: 2.22249	Sterimol/B2: 2.65339	Sterimol/B3: 4.71185
Sterimol/B4: 5.32677	Sterimol/L: 13.3828

Surface and Volume Properties
Accessible surface: 440.763	Positive charged surface: 271.302	Negative charged surface: 169.461	Volume: 225.625
Hydrophobic surface: 286.108	Hydrophilic surface: 154.655

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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.