MMsINC Database Search


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MMsINC code: MMs01986058

Type: Neutral
Formula: C₁₄H₂₄N₂O₄S

SMILES:

S1CC(N(C=O)C1(C)C)C(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C14H24N2O4S/c1-9(2)6-10(13(19)20-5)15-12(18)11-7-21-14(3,4)16(11)8-17/h8-11H,6-7H2,1-5H3,(H,15,18)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6834 kcal/mol

Physical Properties
Molecular Weight: 316.422 g/mol	logS: -3.54466	SlogP: 1.0002	Reactive groups: 0

Topological Properties
Globularity: 0.132893	Sterimol/B1: 2.49042	Sterimol/B2: 2.53372	Sterimol/B3: 4.69389
Sterimol/B4: 8.65706	Sterimol/L: 13.192

Surface and Volume Properties
Accessible surface: 537.747	Positive charged surface: 377.095	Negative charged surface: 160.652	Volume: 301.75
Hydrophobic surface: 357.033	Hydrophilic surface: 180.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.