MMsINC Database Search


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MMsINC code: MMs01642713

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(CC(N1C(=O)C2C(CCCC2)C1=O)C(=O)NC1CCCCC1)C

InChI:

InChI=1/C18H28N2O3S/c1-24-11-15(16(21)19-12-7-3-2-4-8-12)20-17(22)13-9-5-6-10-14(13)18(20)23/h12-15H,2-11H2,1H3,(H,19,21)/t13-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7033 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -3.92464	SlogP: 2.3421	Reactive groups: 0

Topological Properties
Globularity: 0.0835825	Sterimol/B1: 2.07049	Sterimol/B2: 3.95928	Sterimol/B3: 4.56031
Sterimol/B4: 8.41951	Sterimol/L: 16.5463

Surface and Volume Properties
Accessible surface: 600.591	Positive charged surface: 428.662	Negative charged surface: 171.929	Volume: 339.875
Hydrophobic surface: 502.36	Hydrophilic surface: 98.231

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.