MMsINC Database Search


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MMsINC code: MMs02882355

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNCc1ccccc1OCC=C

InChI:

InChI=1/C18H22N2O3S/c1-2-13-23-18-6-4-3-5-16(18)14-20-12-11-15-7-9-17(10-8-15)24(19,21)22/h2-10,20H,1,11-14H2,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1027 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.72797	SlogP: 2.49747	Reactive groups: 0

Topological Properties
Globularity: 0.0291072	Sterimol/B1: 2.43414	Sterimol/B2: 2.85159	Sterimol/B3: 3.51402
Sterimol/B4: 9.73599	Sterimol/L: 18.5017

Surface and Volume Properties
Accessible surface: 644.37	Positive charged surface: 375.372	Negative charged surface: 268.998	Volume: 334
Hydrophobic surface: 434.92	Hydrophilic surface: 209.45

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02882356
PUBCHEM-ZINC02181807