MMsINC Database Search


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MMsINC code: MMs03152998

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(CC(=O)NC(Cc1ccccc1)C(OC)=O)c1ccccc1N

InChI:

InChI=1/C18H20N2O3S/c1-23-18(22)15(11-13-7-3-2-4-8-13)20-17(21)12-24-16-10-6-5-9-14(16)19/h2-10,15H,11-12,19H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4992 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.53727	SlogP: 2.26137	Reactive groups: 0

Topological Properties
Globularity: 0.0957232	Sterimol/B1: 2.08824	Sterimol/B2: 3.83628	Sterimol/B3: 4.34415
Sterimol/B4: 10.8558	Sterimol/L: 15.4693

Surface and Volume Properties
Accessible surface: 617.685	Positive charged surface: 386.849	Negative charged surface: 230.837	Volume: 328.375
Hydrophobic surface: 474.851	Hydrophilic surface: 142.834

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.