MMsINC Database Search


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MMsINC code: MMs01516637

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S\1CC(=O)N(CC(=O)Nc2cc(ccc2)C)/C/1=C/C(OCC)=O

InChI:

InChI=1/C16H18N2O4S/c1-3-22-16(21)8-15-18(14(20)10-23-15)9-13(19)17-12-6-4-5-11(2)7-12/h4-8H,3,9-10H2,1-2H3,(H,17,19)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8269 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -4.6309	SlogP: 1.91342	Reactive groups: 0

Topological Properties
Globularity: 0.0886926	Sterimol/B1: 2.005	Sterimol/B2: 3.63645	Sterimol/B3: 4.06768
Sterimol/B4: 10.2985	Sterimol/L: 14.9787

Surface and Volume Properties
Accessible surface: 596.407	Positive charged surface: 372.314	Negative charged surface: 224.093	Volume: 305.125
Hydrophobic surface: 420.484	Hydrophilic surface: 175.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.