MMsINC Database Search


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MMsINC code: MMs03937679

Type: Ionized
Formula: C₁₉H₂₄NOS+

SMILES:

S(C)c1ccccc1OC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H23NOS/c1-22-19-10-6-5-9-18(19)21-17-11-13-20(14-12-17)15-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3563 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -4.65044	SlogP: 3.3012	Reactive groups: 0

Topological Properties
Globularity: 0.0818484	Sterimol/B1: 2.51663	Sterimol/B2: 2.80948	Sterimol/B3: 4.84131
Sterimol/B4: 7.46119	Sterimol/L: 16.5807

Surface and Volume Properties
Accessible surface: 592.889	Positive charged surface: 382.071	Negative charged surface: 210.818	Volume: 328.875
Hydrophobic surface: 541.362	Hydrophilic surface: 51.527

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03937678
SPECS-ZINC04146631