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MMsINC code: MMs02882356

Type: Ionized
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH2+]Cc1ccccc1OCC=C

InChI:

InChI=1/C18H21N2O3S/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,(H-,19,21,22)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0639 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.72797	SlogP: 1.79547	Reactive groups: 0

Topological Properties
Globularity: 0.0408532	Sterimol/B1: 2.12857	Sterimol/B2: 3.19975	Sterimol/B3: 3.92648
Sterimol/B4: 8.93351	Sterimol/L: 18.7034

Surface and Volume Properties
Accessible surface: 618.363	Positive charged surface: 342.534	Negative charged surface: 275.828	Volume: 336.75
Hydrophobic surface: 441.621	Hydrophilic surface: 176.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02882355
PUBCHEM-ZINC02181807