MMsINC Database Search


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MMsINC code: MMs00631068

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1C(CN=C1NCCc1ccccc1)C

InChI:

InChI=1/C12H16N2S/c1-10-9-14-12(15-10)13-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8514 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.21114	SlogP: 2.30997	Reactive groups: 0

Topological Properties
Globularity: 0.0756801	Sterimol/B1: 3.19878	Sterimol/B2: 3.3188	Sterimol/B3: 3.9996
Sterimol/B4: 4.16744	Sterimol/L: 15.3278

Surface and Volume Properties
Accessible surface: 471.178	Positive charged surface: 305.648	Negative charged surface: 165.53	Volume: 227.5
Hydrophobic surface: 367.517	Hydrophilic surface: 103.661

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.