MMsINC Database Search


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MMsINC code: MMs02367473

Type: Neutral
Formula: C₁₈H₃₀N₂O₄S

SMILES:

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

InChI:

InChI=1/C18H30N2O4S/c1-12(2)15(17(23)24-13-8-6-5-7-9-13)19-16(22)14-10-25-18(3,4)20(14)11-21/h11-15H,5-10H2,1-4H3,(H,19,22)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.093 kcal/mol

Physical Properties
Molecular Weight: 370.514 g/mol	logS: -4.18713	SlogP: 2.313	Reactive groups: 0

Topological Properties
Globularity: 0.072992	Sterimol/B1: 2.8294	Sterimol/B2: 3.59162	Sterimol/B3: 3.60731
Sterimol/B4: 7.84838	Sterimol/L: 15.9734

Surface and Volume Properties
Accessible surface: 618.409	Positive charged surface: 429.726	Negative charged surface: 188.682	Volume: 361.875
Hydrophobic surface: 448.976	Hydrophilic surface: 169.433

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.