MMsINC Database Search


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MMsINC code: MMs02075258

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1C)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C18H24N2O3S/c1-12-4-2-3-5-16(12)19-24(22,23)15-10-13-6-7-17(21)20-9-8-14(11-15)18(13)20/h10-12,16,19H,2-9H2,1H3/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.093 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.24153	SlogP: 2.37884	Reactive groups: 0

Topological Properties
Globularity: 0.127325	Sterimol/B1: 2.44514	Sterimol/B2: 3.50254	Sterimol/B3: 5.71829
Sterimol/B4: 6.54527	Sterimol/L: 15.3824

Surface and Volume Properties
Accessible surface: 549.202	Positive charged surface: 376.633	Negative charged surface: 172.569	Volume: 323.75
Hydrophobic surface: 427.385	Hydrophilic surface: 121.817

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.