MMsINC Database Search


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MMsINC code: MMs00590625

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S1C(CN=C1Nc1ccc(cc1)C)C

InChI:

InChI=1/C11H14N2S/c1-8-3-5-10(6-4-8)13-11-12-7-9(2)14-11/h3-6,9H,7H2,1-2H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3102 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.67955	SlogP: 2.89822	Reactive groups: 0

Topological Properties
Globularity: 0.0432128	Sterimol/B1: 2.65576	Sterimol/B2: 2.715	Sterimol/B3: 3.37599
Sterimol/B4: 5.11103	Sterimol/L: 14.0518

Surface and Volume Properties
Accessible surface: 439.024	Positive charged surface: 279.766	Negative charged surface: 159.259	Volume: 207.375
Hydrophobic surface: 343.294	Hydrophilic surface: 95.73

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.