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MMsINC code: MMs03495353

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(CCNC(=O)C)C=1CC2N(C(=O)C2C(C)C)C=1C(O)=O

InChI:

InChI=1/C14H20N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h7,9,11H,4-6H2,1-3H3,(H,15,17)(H,19,20)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.179 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.75542	SlogP: 1.0386	Reactive groups: 0

Topological Properties
Globularity: 0.092161	Sterimol/B1: 2.51366	Sterimol/B2: 2.6409	Sterimol/B3: 5.54989
Sterimol/B4: 7.62832	Sterimol/L: 15.6514

Surface and Volume Properties
Accessible surface: 558.199	Positive charged surface: 340.991	Negative charged surface: 196.509	Volume: 288.125
Hydrophobic surface: 308.066	Hydrophilic surface: 250.133

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03495354
PUBCHEM-ZINC06020293