MMsINC Database Search


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MMsINC code: MMs01977237

Type: Neutral
Formula: C₁₉H₂₂N₄S

SMILES:

S=C(N(Cc1ccncc1)CCc1c2c([nH]c1C)cccc2)NC

InChI:

InChI=1/C19H22N4S/c1-14-16(17-5-3-4-6-18(17)22-14)9-12-23(19(24)20-2)13-15-7-10-21-11-8-15/h3-8,10-11,22H,9,12-13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.374 kcal/mol

Physical Properties
Molecular Weight: 338.479 g/mol	logS: -3.89434	SlogP: 3.68669	Reactive groups: 0

Topological Properties
Globularity: 0.0983751	Sterimol/B1: 2.37417	Sterimol/B2: 2.53045	Sterimol/B3: 4.85553
Sterimol/B4: 9.2487	Sterimol/L: 15.7891

Surface and Volume Properties
Accessible surface: 589.065	Positive charged surface: 394.027	Negative charged surface: 190.043	Volume: 340.75
Hydrophobic surface: 490.474	Hydrophilic surface: 98.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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.