MMsINC Database Search


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MMsINC code: MMs02544414

Type: Neutral
Formula: C₁₀H₁₄N₂S

SMILES:

S=C(Nc1ccc(cc1)C(C)C)N

InChI:

InChI=1/C10H14N2S/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8923 kcal/mol

Physical Properties
Molecular Weight: 194.302 g/mol	logS: -4.07361	SlogP: 2.4655	Reactive groups: 0

Topological Properties
Globularity: 0.0851068	Sterimol/B1: 2.49753	Sterimol/B2: 3.35938	Sterimol/B3: 4.48481
Sterimol/B4: 4.52905	Sterimol/L: 12.992

Surface and Volume Properties
Accessible surface: 409.321	Positive charged surface: 253.972	Negative charged surface: 155.349	Volume: 196.75
Hydrophobic surface: 219.382	Hydrophilic surface: 189.939

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

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Ions/Tautomers related molecules: no related molecules available.