MMsINC Database Search


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MMsINC code: MMs02533405

Type: Neutral
Formula: C₁₅H₂₇NO₃S

SMILES:

S1(=O)(=O)CC(NC(=O)C2CCC(CC2)CCCC)CC1

InChI:

InChI=1/C15H27NO3S/c1-2-3-4-12-5-7-13(8-6-12)15(17)16-14-9-10-20(18,19)11-14/h12-14H,2-11H2,1H3,(H,16,17)/t12-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5034 kcal/mol

Physical Properties
Molecular Weight: 301.451 g/mol	logS: -4.14029	SlogP: 2.2863	Reactive groups: 0

Topological Properties
Globularity: 0.0365551	Sterimol/B1: 2.3567	Sterimol/B2: 2.94273	Sterimol/B3: 3.78074
Sterimol/B4: 6.12681	Sterimol/L: 18.6592

Surface and Volume Properties
Accessible surface: 565.364	Positive charged surface: 397.136	Negative charged surface: 168.228	Volume: 297.25
Hydrophobic surface: 435.095	Hydrophilic surface: 130.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.