MMsINC Database Search


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MMsINC code: MMs00601418

Type: Neutral
Formula: C₁₁H₁₅N₃S

SMILES:

SC1=NC(NN1c1ccccc1)C(C)C

InChI:

InChI=1/C11H15N3S/c1-8(2)10-12-11(15)14(13-10)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3,(H,12,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3487 kcal/mol

Physical Properties
Molecular Weight: 221.328 g/mol	logS: -3.07778	SlogP: 2.2791	Reactive groups: 0

Topological Properties
Globularity: 0.0655301	Sterimol/B1: 2.61684	Sterimol/B2: 3.49302	Sterimol/B3: 4.54124
Sterimol/B4: 4.62614	Sterimol/L: 13.2496

Surface and Volume Properties
Accessible surface: 447.356	Positive charged surface: 272.741	Negative charged surface: 174.615	Volume: 220.625
Hydrophobic surface: 324.645	Hydrophilic surface: 122.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.