MMsINC Database Search


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MMsINC code: MMs02454015

Type: Neutral
Formula: C₁₉H₃₂N₂O₄S

SMILES:

S1CC(N(C=O)C1(C)C)C(=O)NC(C(CC)C)C(OC1CCCCC1)=O

InChI:

InChI=1/C19H32N2O4S/c1-5-13(2)16(18(24)25-14-9-7-6-8-10-14)20-17(23)15-11-26-19(3,4)21(15)12-22/h12-16H,5-11H2,1-4H3,(H,20,23)/t13-,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2846 kcal/mol

Physical Properties
Molecular Weight: 384.541 g/mol	logS: -4.70235	SlogP: 2.7031	Reactive groups: 0

Topological Properties
Globularity: 0.0624594	Sterimol/B1: 1.969	Sterimol/B2: 2.9979	Sterimol/B3: 4.62689
Sterimol/B4: 9.33541	Sterimol/L: 17.8071

Surface and Volume Properties
Accessible surface: 655.455	Positive charged surface: 451.971	Negative charged surface: 203.484	Volume: 377
Hydrophobic surface: 464.774	Hydrophilic surface: 190.681

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.