MMsINC Database Search


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MMsINC code: MMs00179089

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)N1CCCCC1)C)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C17H26N2O3S/c1-13-8-9-16(12-14(13)2)19(23(4,21)22)15(3)17(20)18-10-6-5-7-11-18/h8-9,12,15H,5-7,10-11H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7275 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.39422	SlogP: 2.47044	Reactive groups: 0

Topological Properties
Globularity: 0.199592	Sterimol/B1: 2.47483	Sterimol/B2: 3.89973	Sterimol/B3: 4.47841
Sterimol/B4: 8.10643	Sterimol/L: 14.3596

Surface and Volume Properties
Accessible surface: 566.814	Positive charged surface: 364.906	Negative charged surface: 201.908	Volume: 326.5
Hydrophobic surface: 479.103	Hydrophilic surface: 87.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.