MMsINC Database Search


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MMsINC code: MMs02453972

Type: Neutral
Formula: C₁₄H₂₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C14H24N2O4S/c1-6-9(2)11(13(19)20-5)15-12(18)10-7-21-14(3,4)16(10)8-17/h8-11H,6-7H2,1-5H3,(H,15,18)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6055 kcal/mol

Physical Properties
Molecular Weight: 316.422 g/mol	logS: -3.23121	SlogP: 1.0002	Reactive groups: 0

Topological Properties
Globularity: 0.170379	Sterimol/B1: 2.57163	Sterimol/B2: 2.66887	Sterimol/B3: 5.71362
Sterimol/B4: 7.53603	Sterimol/L: 13.4448

Surface and Volume Properties
Accessible surface: 529.893	Positive charged surface: 361.479	Negative charged surface: 168.414	Volume: 302.75
Hydrophobic surface: 346.019	Hydrophilic surface: 183.874

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

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.