MMsINC Database Search


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MMsINC code: MMs00834340

Type: Tautomer
Formula: C₁₁H₁₄N₂S

SMILES:

S1C(CN=C1Nc1ccccc1)(C)C

InChI:

InChI=1/C11H14N2S/c1-11(2)8-12-10(14-11)13-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6651 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.53284	SlogP: 2.9799	Reactive groups: 0

Topological Properties
Globularity: 0.0715154	Sterimol/B1: 2.27451	Sterimol/B2: 3.42593	Sterimol/B3: 4.31305
Sterimol/B4: 4.47106	Sterimol/L: 12.7681

Surface and Volume Properties
Accessible surface: 421.75	Positive charged surface: 264.541	Negative charged surface: 157.21	Volume: 207
Hydrophobic surface: 318.681	Hydrophilic surface: 103.069

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00834339
CHEMDIV-ZINC00135011