MMsINC Database Search


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MMsINC code: MMs00118166

Type: Ionized
Formula: C₁₄H₁₇NO₂S

SMILES:

s1c2c([n+](CC[O-])c1\C=C(/OCC)\C)cccc2

InChI:

InChI=1/C14H17NO2S/c1-3-17-11(2)10-14-15(8-9-16)12-6-4-5-7-13(12)18-14/h4-7,10H,3,8-9H2,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4614 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.54077	SlogP: 3.283	Reactive groups: 0

Topological Properties
Globularity: 0.0989545	Sterimol/B1: 2.4989	Sterimol/B2: 4.38086	Sterimol/B3: 4.59301
Sterimol/B4: 6.07688	Sterimol/L: 14.9541

Surface and Volume Properties
Accessible surface: 493.902	Positive charged surface: 287.69	Negative charged surface: 206.213	Volume: 261.875
Hydrophobic surface: 397.878	Hydrophilic surface: 96.024

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

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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Parent related molecule:

MMs00118165
ASINEX-ZINC00320213