MMsINC Database Search


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MMsINC code: MMs00254004

Type: Neutral
Formula: C₂₂H₂₄N₄S

SMILES:

S=C(N1CCC(CC1)Cc1ccccc1)c1nnn(c1)Cc1ccccc1

InChI:

InChI=1/C22H24N4S/c27-22(21-17-26(24-23-21)16-20-9-5-2-6-10-20)25-13-11-19(12-14-25)15-18-7-3-1-4-8-18/h1-10,17,19H,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.954 kcal/mol

Physical Properties
Molecular Weight: 376.528 g/mol	logS: -5.43958	SlogP: 4.22297	Reactive groups: 0

Topological Properties
Globularity: 0.0539869	Sterimol/B1: 2.49624	Sterimol/B2: 3.35834	Sterimol/B3: 4.12307
Sterimol/B4: 9.41527	Sterimol/L: 17.9704

Surface and Volume Properties
Accessible surface: 667.85	Positive charged surface: 390.612	Negative charged surface: 277.238	Volume: 375.5
Hydrophobic surface: 558.029	Hydrophilic surface: 109.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.