MMsINC Database Search


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MMsINC code: MMs00838770

Type: Neutral
Formula: C₁₈H₁₉N₃S

SMILES:

s1cc(nc1Nc1ncc(cc1)C)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H19N3S/c1-12(2)14-5-7-15(8-6-14)16-11-22-18(20-16)21-17-9-4-13(3)10-19-17/h4-12H,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9853 kcal/mol

Physical Properties
Molecular Weight: 309.437 g/mol	logS: -5.5897	SlogP: 5.38052	Reactive groups: 0

Topological Properties
Globularity: 0.0177459	Sterimol/B1: 3.24087	Sterimol/B2: 3.5529	Sterimol/B3: 3.6937
Sterimol/B4: 4.9632	Sterimol/L: 19.4577

Surface and Volume Properties
Accessible surface: 586.803	Positive charged surface: 361.062	Negative charged surface: 225.741	Volume: 308.125
Hydrophobic surface: 493.796	Hydrophilic surface: 93.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.