MMsINC Database Search


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MMsINC code: MMs02458457

Type: Ionized
Formula: C₁₈H₂₁N₂O₂S+

SMILES:

S1c2c(C(=O)c3c1cccc3O)c(NCC[NH+](C)C)ccc2C

InChI:

InChI=1/C18H20N2O2S/c1-11-7-8-12(19-9-10-20(2)3)15-17(22)16-13(21)5-4-6-14(16)23-18(11)15/h4-8,19,21H,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7303 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.53022	SlogP: 1.95262	Reactive groups: 0

Topological Properties
Globularity: 0.0255027	Sterimol/B1: 2.49988	Sterimol/B2: 2.97694	Sterimol/B3: 3.4272
Sterimol/B4: 10.0731	Sterimol/L: 15.9626

Surface and Volume Properties
Accessible surface: 577.037	Positive charged surface: 410.995	Negative charged surface: 166.042	Volume: 322
Hydrophobic surface: 435.847	Hydrophilic surface: 141.19

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02458456
NCID-ZINC05390551