MMsINC Database Search


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MMsINC code: MMs00529270

Type: Ionized
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)([O-])CCC[n+]1ccc(cc1)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H22N2O3S/c1-19(2)18-8-6-16(7-9-18)4-5-17-10-13-20(14-11-17)12-3-15-24(21,22)23/h4-11,13-14H,3,12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7056 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.09179	SlogP: 2.4122	Reactive groups: 0

Topological Properties
Globularity: 0.0242732	Sterimol/B1: 2.73393	Sterimol/B2: 3.64883	Sterimol/B3: 3.6502
Sterimol/B4: 5.02898	Sterimol/L: 21.8425

Surface and Volume Properties
Accessible surface: 637.525	Positive charged surface: 416.884	Negative charged surface: 220.641	Volume: 335.625
Hydrophobic surface: 487.727	Hydrophilic surface: 149.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs00529269
CHEMBLOCK-ZINC02028690