MMsINC Database Search


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MMsINC code: MMs00098711

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S1C(CN=C1NCc1ccccc1)C

InChI:

InChI=1/C11H14N2S/c1-9-7-12-11(14-9)13-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2034 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.14967	SlogP: 2.5339	Reactive groups: 0

Topological Properties
Globularity: 0.0535265	Sterimol/B1: 2.94958	Sterimol/B2: 3.2631	Sterimol/B3: 3.53369
Sterimol/B4: 4.49362	Sterimol/L: 14.7097

Surface and Volume Properties
Accessible surface: 443.675	Positive charged surface: 284.003	Negative charged surface: 159.672	Volume: 208.625
Hydrophobic surface: 340.359	Hydrophilic surface: 103.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.