MMsINC Database Search


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MMsINC code: MMs00563060

Type: Tautomer
Formula: C₂₃H₂₄N₄S

SMILES:

S=C(Nc1cccnc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N4S/c28-23(25-21-12-7-13-24-18-21)27-16-14-26(15-17-27)22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,22H,14-17H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.208 kcal/mol

Physical Properties
Molecular Weight: 388.539 g/mol	logS: -5.10017	SlogP: 4.2811	Reactive groups: 0

Topological Properties
Globularity: 0.118587	Sterimol/B1: 2.51691	Sterimol/B2: 3.85636	Sterimol/B3: 4.07809
Sterimol/B4: 10.0823	Sterimol/L: 16.3621

Surface and Volume Properties
Accessible surface: 657.824	Positive charged surface: 405.451	Negative charged surface: 252.373	Volume: 386.75
Hydrophobic surface: 562.526	Hydrophilic surface: 95.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00563059
CHEMBLOCK-ZINC04622342