MMsINC Database Search


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MMsINC code: MMs03310214

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1nc(ccc1)C)NC(C)c1ccccc1

InChI:

InChI=1/C15H17N3S/c1-11-7-6-10-14(16-11)18-15(19)17-12(2)13-8-4-3-5-9-13/h3-10,12H,1-2H3,(H2,16,17,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0521 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -4.10645	SlogP: 3.53312	Reactive groups: 0

Topological Properties
Globularity: 0.0523107	Sterimol/B1: 2.12812	Sterimol/B2: 2.92556	Sterimol/B3: 4.30543
Sterimol/B4: 6.51686	Sterimol/L: 16.0649

Surface and Volume Properties
Accessible surface: 519.203	Positive charged surface: 305.088	Negative charged surface: 214.115	Volume: 270.375
Hydrophobic surface: 419.238	Hydrophilic surface: 99.965

Pharmacophoric Properties
Hydrogen bond donors: 2	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.