MMsINC Database Search


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MMsINC code: MMs03913713

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S1C(N(CC(OCC)=O)c2ccc(cc2)C)C(=O)NC1=O

InChI:

InChI=1/C14H16N2O4S/c1-3-20-11(17)8-16(10-6-4-9(2)5-7-10)13-12(18)15-14(19)21-13/h4-7,13H,3,8H2,1-2H3,(H,15,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7903 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -4.15888	SlogP: 1.67362	Reactive groups: 1

Topological Properties
Globularity: 0.0728183	Sterimol/B1: 2.13666	Sterimol/B2: 3.32155	Sterimol/B3: 3.83269
Sterimol/B4: 8.50578	Sterimol/L: 14.3064

Surface and Volume Properties
Accessible surface: 525.884	Positive charged surface: 300.529	Negative charged surface: 225.355	Volume: 276.375
Hydrophobic surface: 323.288	Hydrophilic surface: 202.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.