MMsINC Database Search


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MMsINC code: MMs00371024

Type: Neutral
Formula: C₁₂H₁₀N₂OS₂

SMILES:

S1\C(=C/c2cccnc2)\C(=O)N(CC=C)C1=S

InChI:

InChI=1/C12H10N2OS2/c1-2-6-14-11(15)10(17-12(14)16)7-9-4-3-5-13-8-9/h2-5,7-8H,1,6H2/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7967 kcal/mol

Physical Properties
Molecular Weight: 262.357 g/mol	logS: -3.47604	SlogP: 2.4688	Reactive groups: 0

Topological Properties
Globularity: 0.0915623	Sterimol/B1: 2.45074	Sterimol/B2: 2.53588	Sterimol/B3: 4.1123
Sterimol/B4: 6.29294	Sterimol/L: 13.0041

Surface and Volume Properties
Accessible surface: 463.731	Positive charged surface: 253.472	Negative charged surface: 210.26	Volume: 237.625
Hydrophobic surface: 268.248	Hydrophilic surface: 195.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.