MMsINC Database Search


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MMsINC code: MMs02224973

Type: Neutral
Formula: C₁₆H₁₀NS₂-

SMILES:

S1c2cc([S-])c3c(c2Nc2c1cccc2)cccc3

InChI:

InChI=1/C16H11NS2/c18-13-9-15-16(11-6-2-1-5-10(11)13)17-12-7-3-4-8-14(12)19-15/h1-9,17-18H/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0749 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -6.63891	SlogP: 4.9538	Reactive groups: 0

Topological Properties
Globularity: 9.90786e-09	Sterimol/B1: 2.34786	Sterimol/B2: 2.34814	Sterimol/B3: 3.45844
Sterimol/B4: 6.90948	Sterimol/L: 14.3614

Surface and Volume Properties
Accessible surface: 476.187	Positive charged surface: 198.512	Negative charged surface: 266.86	Volume: 256.375
Hydrophobic surface: 366.419	Hydrophilic surface: 109.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 1	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

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Ions/Tautomers related molecules

MMs02224974
NCID-ZINC01563167