MMsINC Database Search


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MMsINC code: MMs02442489

Type: Neutral
Formula: C₁₃H₁₇NO₂S-2

SMILES:

S([O-])(N(CC)CC)(\C=C(/[O-])\c1ccccc1)#[CH]

InChI:

InChI=1/C13H20NO2S/c1-4-14(5-2)17(3,16)11-13(15)12-9-7-6-8-10-12/h6-11,15H,4-5H2,1-3H3/q-1/p-1/b13-11-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=261.419 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -2.17906	SlogP: 2.62529	Reactive groups: 0

Topological Properties
Globularity: 0.0961817	Sterimol/B1: 2.25521	Sterimol/B2: 4.50303	Sterimol/B3: 4.52535
Sterimol/B4: 5.81822	Sterimol/L: 14.2778

Surface and Volume Properties
Accessible surface: 479.915	Positive charged surface: 272.086	Negative charged surface: 207.828	Volume: 253
Hydrophobic surface: 366.6	Hydrophilic surface: 113.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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.