MMsINC Database Search


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MMsINC code: MMs02294044

Type: Neutral
Formula: C₁₅H₁₅N₂S+

SMILES:

S(C)c1ccc(cc1)Cc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C15H14N2S/c1-18-12-8-6-11(7-9-12)10-15-16-13-4-2-3-5-14(13)17-15/h2-9H,10H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1224 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -4.43634	SlogP: 3.29467	Reactive groups: 0

Topological Properties
Globularity: 0.0864098	Sterimol/B1: 2.50693	Sterimol/B2: 3.48512	Sterimol/B3: 4.83757
Sterimol/B4: 4.95512	Sterimol/L: 16.3677

Surface and Volume Properties
Accessible surface: 510.322	Positive charged surface: 304.565	Negative charged surface: 205.757	Volume: 255.5
Hydrophobic surface: 405.273	Hydrophilic surface: 105.049

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

MMs02294045
NCID-ZINC01655456