MMsINC Database Search


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MMsINC code: MMs01035693

Type: Ionized
Formula: C₁₇H₂₁N₂OS+

SMILES:

s1c(ccc1C(=O)NCC[NH+]1CCCC1)-c1ccccc1

InChI:

InChI=1/C17H20N2OS/c20-17(18-10-13-19-11-4-5-12-19)16-9-8-15(21-16)14-6-2-1-3-7-14/h1-3,6-9H,4-5,10-13H2,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6252 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -4.15874	SlogP: 1.8236	Reactive groups: 0

Topological Properties
Globularity: 0.0296027	Sterimol/B1: 3.3086	Sterimol/B2: 3.3154	Sterimol/B3: 3.36406
Sterimol/B4: 5.62583	Sterimol/L: 18.7379

Surface and Volume Properties
Accessible surface: 577.225	Positive charged surface: 381.459	Negative charged surface: 195.766	Volume: 302.75
Hydrophobic surface: 509.088	Hydrophilic surface: 68.137

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

MMs01035692
CHEMDIV-ZINC06808203