MMsINC Database Search


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MMsINC code: MMs00894330

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NC(C(CC)C)C(=O)NC1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H28N2O3S/c1-4-14(3)17(18(21)19-15-7-5-6-8-15)20-24(22,23)16-11-9-13(2)10-12-16/h9-12,14-15,17,20H,4-8H2,1-3H3,(H,19,21)/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3924 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -4.07124	SlogP: 2.74682	Reactive groups: 0

Topological Properties
Globularity: 0.132467	Sterimol/B1: 2.1242	Sterimol/B2: 2.46968	Sterimol/B3: 5.92592
Sterimol/B4: 7.61393	Sterimol/L: 16.6502

Surface and Volume Properties
Accessible surface: 596.474	Positive charged surface: 373.043	Negative charged surface: 223.431	Volume: 345.75
Hydrophobic surface: 456.027	Hydrophilic surface: 140.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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.