MMsINC Database Search


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MMsINC code: MMs02294045

Type: Tautomer
Formula: C₁₅H₁₄N₂S

SMILES:

S(C)c1ccc(cc1)Cc1[nH]c2c(n1)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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4688 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -4.46073	SlogP: 3.87557	Reactive groups: 0

Topological Properties
Globularity: 0.133425	Sterimol/B1: 2.45501	Sterimol/B2: 2.71695	Sterimol/B3: 5.1646
Sterimol/B4: 5.80275	Sterimol/L: 15.2094

Surface and Volume Properties
Accessible surface: 494.709	Positive charged surface: 281.458	Negative charged surface: 213.251	Volume: 252.5
Hydrophobic surface: 413.881	Hydrophilic surface: 80.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02294044
NCID-ZINC01655456