MMsINC Database Search


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MMsINC code: MMs03370956

Type: Ionized
Formula: C₁₅H₁₈NS+

SMILES:

SCCc1ccccc1-c1ccc(cc1)C[NH3+]

InChI:

InChI=1/C15H17NS/c16-11-12-5-7-14(8-6-12)15-4-2-1-3-13(15)9-10-17/h1-8,17H,9-11,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4197 kcal/mol

Physical Properties
Molecular Weight: 244.382 g/mol	logS: -4.47528	SlogP: 2.83417	Reactive groups: 1

Topological Properties
Globularity: 0.104121	Sterimol/B1: 3.4726	Sterimol/B2: 3.61491	Sterimol/B3: 3.67146
Sterimol/B4: 7.7836	Sterimol/L: 14.0523

Surface and Volume Properties
Accessible surface: 490.83	Positive charged surface: 322.164	Negative charged surface: 168.117	Volume: 259.25
Hydrophobic surface: 349.696	Hydrophilic surface: 141.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03370955
PUBCHEM-ZINC05751619