MMsINC Database Search


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MMsINC code: MMs00114356

Type: Neutral
Formula: C₁₉H₁₈N₄S

SMILES:

S=C(Nc1cc2nccnc2cc1)N1CC(CC1)c1ccccc1

InChI:

InChI=1/C19H18N4S/c24-19(22-16-6-7-17-18(12-16)21-10-9-20-17)23-11-8-15(13-23)14-4-2-1-3-5-14/h1-7,9-10,12,15H,8,11,13H2,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.705 kcal/mol

Physical Properties
Molecular Weight: 334.447 g/mol	logS: -4.12952	SlogP: 3.8161	Reactive groups: 0

Topological Properties
Globularity: 0.061101	Sterimol/B1: 3.18989	Sterimol/B2: 3.40776	Sterimol/B3: 4.92639
Sterimol/B4: 5.09946	Sterimol/L: 18.7087

Surface and Volume Properties
Accessible surface: 585.301	Positive charged surface: 380.625	Negative charged surface: 204.676	Volume: 320.75
Hydrophobic surface: 480.269	Hydrophilic surface: 105.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.