MMsINC Database Search


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MMsINC code: MMs03396229

Type: Neutral
Formula: C₂₂H₂₀N₃OS+

SMILES:

S(c1ccccc1)c1ccc2[n+](cc(n2C)-c2ccc(NC(=O)C)cc2)c1

InChI:

InChI=1/C22H19N3OS/c1-16(26)23-18-10-8-17(9-11-18)21-15-25-14-20(12-13-22(25)24(21)2)27-19-6-4-3-5-7-19/h3-15H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.832 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -6.9268	SlogP: 4.8996	Reactive groups: 0

Topological Properties
Globularity: 0.0246637	Sterimol/B1: 3.55636	Sterimol/B2: 3.89085	Sterimol/B3: 4.11657
Sterimol/B4: 4.83381	Sterimol/L: 21.3842

Surface and Volume Properties
Accessible surface: 643.283	Positive charged surface: 407.779	Negative charged surface: 235.504	Volume: 361.75
Hydrophobic surface: 492.286	Hydrophilic surface: 150.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.