MMsINC Database Search


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MMsINC code: MMs01972588

Type: Neutral
Formula: C₁₈H₁₉N₃S

SMILES:

s1cc(c2c1ncnc2N1CCCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C18H19N3S/c1-13-5-7-14(8-6-13)15-11-22-18-16(15)17(19-12-20-18)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9536 kcal/mol

Physical Properties
Molecular Weight: 309.437 g/mol	logS: -6.44579	SlogP: 4.65702	Reactive groups: 0

Topological Properties
Globularity: 0.181489	Sterimol/B1: 3.29899	Sterimol/B2: 4.02886	Sterimol/B3: 5.08852
Sterimol/B4: 6.1155	Sterimol/L: 13.3341

Surface and Volume Properties
Accessible surface: 499.969	Positive charged surface: 323.182	Negative charged surface: 173.751	Volume: 303.5
Hydrophobic surface: 424.826	Hydrophilic surface: 75.143

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.