MMsINC Database Search


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MMsINC code: MMs02309035

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(Cc1ccccc1)CC(NC(=O)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C18H19NO3S/c20-17(11-14-7-3-1-4-8-14)19-16(18(21)22)13-23-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4184 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.3481	SlogP: 2.99827	Reactive groups: 0

Topological Properties
Globularity: 0.0628586	Sterimol/B1: 2.90085	Sterimol/B2: 3.01672	Sterimol/B3: 4.33794
Sterimol/B4: 8.78384	Sterimol/L: 16.9139

Surface and Volume Properties
Accessible surface: 615.063	Positive charged surface: 363.116	Negative charged surface: 251.947	Volume: 316.875
Hydrophobic surface: 470.859	Hydrophilic surface: 144.204

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02309036
NCID-ZINC01673073