MMsINC Database Search


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MMsINC code: MMs02113356

Type: Neutral
Formula: C₁₄H₁₅N₂OS+

SMILES:

S1C=C(N2CC[N+](=C12)CC(=O)c1ccccc1)C

InChI:

InChI=1/C14H15N2OS/c1-11-10-18-14-15(7-8-16(11)14)9-13(17)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6984 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -2.81605	SlogP: 2.1615	Reactive groups: 0

Topological Properties
Globularity: 0.0809088	Sterimol/B1: 3.49384	Sterimol/B2: 3.73294	Sterimol/B3: 3.76074
Sterimol/B4: 4.91066	Sterimol/L: 15.5374

Surface and Volume Properties
Accessible surface: 488.116	Positive charged surface: 295.795	Negative charged surface: 192.321	Volume: 252.25
Hydrophobic surface: 386.405	Hydrophilic surface: 101.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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.