MMsINC Database Search


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MMsINC code: MMs02614201

Type: Neutral
Formula: C₁₇H₁₆N₄S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NCC=C)c1)C

InChI:

InChI=1/C17H16N4S/c1-3-6-19-17-9-15(20-12(2)21-17)13-8-14(11-18-10-13)16-5-4-7-22-16/h3-5,7-11H,1,6H2,2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4612 kcal/mol

Physical Properties
Molecular Weight: 308.409 g/mol	logS: -4.06995	SlogP: 4.17342	Reactive groups: 0

Topological Properties
Globularity: 0.0107915	Sterimol/B1: 2.029	Sterimol/B2: 2.70536	Sterimol/B3: 2.75598
Sterimol/B4: 8.65831	Sterimol/L: 18.2375

Surface and Volume Properties
Accessible surface: 576.377	Positive charged surface: 333.612	Negative charged surface: 237.173	Volume: 300.875
Hydrophobic surface: 436.964	Hydrophilic surface: 139.413

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

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Ions/Tautomers related molecules: no related molecules available.