MMsINC Database Search


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MMsINC code: MMs00003831

Type: Tautomer
Formula: C₁₃H₁₂N₂S

SMILES:

S=C(Nc1ccccc1)Nc1ccccc1

InChI:

InChI=1/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.172 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -4.46869	SlogP: 3.4955	Reactive groups: 0

Topological Properties
Globularity: 0.0596796	Sterimol/B1: 2.806	Sterimol/B2: 2.8777	Sterimol/B3: 3.16636
Sterimol/B4: 4.34917	Sterimol/L: 14.3925

Surface and Volume Properties
Accessible surface: 444.212	Positive charged surface: 243.62	Negative charged surface: 200.592	Volume: 223.625
Hydrophobic surface: 362.143	Hydrophilic surface: 82.069

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00003830
ACROSORGANICS-ZINC00081478