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KEYORGANICS-ZINC04023471

MMsINC code: MMs02116317

Type: Tautomer
Formula: C₁₂H₁₂N₂S

SMILES:

S(CC=C)c1nccn1-c1ccccc1

InChI:

InChI=1/C12H12N2S/c1-2-10-15-12-13-8-9-14(12)11-6-4-3-5-7-11/h2-9H,1,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4016 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -3.82634	SlogP: 3.1504	Reactive groups: 0

Topological Properties
Globularity: 0.0670206	Sterimol/B1: 2.74739	Sterimol/B2: 3.0419	Sterimol/B3: 3.32267
Sterimol/B4: 7.04764	Sterimol/L: 13.2602

Surface and Volume Properties
Accessible surface: 447.723	Positive charged surface: 264.136	Negative charged surface: 183.587	Volume: 218
Hydrophobic surface: 336.665	Hydrophilic surface: 111.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02116316
KEYORGANICS-ZINC04023471