MMsINC Database Search


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MMsINC code: MMs03432214

Type: Neutral
Formula: C₁₉H₁₉N₃S

SMILES:

S(C)c1ccc(cc1)-c1nc2n(CCC2)c1-c1cc(ncc1)C

InChI:

InChI=1/C19H19N3S/c1-13-12-15(9-10-20-13)19-18(21-17-4-3-11-22(17)19)14-5-7-16(23-2)8-6-14/h5-10,12H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2817 kcal/mol

Physical Properties
Molecular Weight: 321.448 g/mol	logS: -4.96758	SlogP: 4.85499	Reactive groups: 0

Topological Properties
Globularity: 0.0929403	Sterimol/B1: 2.41663	Sterimol/B2: 2.55724	Sterimol/B3: 4.96916
Sterimol/B4: 8.28012	Sterimol/L: 15.9084

Surface and Volume Properties
Accessible surface: 562.737	Positive charged surface: 372.262	Negative charged surface: 190.475	Volume: 318.125
Hydrophobic surface: 491.925	Hydrophilic surface: 70.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.