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MMsINC code: MMs02859571

Type: Neutral
Formula: C₁₄H₂₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C14H26N2O4S/c1-9(2)6-16(7-10(3)4)14(20)21-8-12(13(18)19)15-11(5)17/h9-10,12H,6-8H2,1-5H3,(H,15,17)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7998 kcal/mol

Physical Properties
Molecular Weight: 318.438 g/mol	logS: -2.34223	SlogP: 2.0429	Reactive groups: 0

Topological Properties
Globularity: 0.18296	Sterimol/B1: 2.18198	Sterimol/B2: 4.23519	Sterimol/B3: 4.56518
Sterimol/B4: 8.30454	Sterimol/L: 14.449

Surface and Volume Properties
Accessible surface: 589.213	Positive charged surface: 392.27	Negative charged surface: 196.942	Volume: 308.625
Hydrophobic surface: 355.439	Hydrophilic surface: 233.774

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02859572
PUBCHEM-ZINC02032775