MMsINC Database Search


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MMsINC code: MMs01814642

Type: Neutral
Formula: C₂₁H₁₆N₄S

SMILES:

s1cccc1-c1nc2nc3c(nc2n1-c1cc(ccc1)CC)cccc3

InChI:

InChI=1/C21H16N4S/c1-2-14-7-5-8-15(13-14)25-20(18-11-6-12-26-18)24-19-21(25)23-17-10-4-3-9-16(17)22-19/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.024 kcal/mol

Physical Properties
Molecular Weight: 356.453 g/mol	logS: -8.59312	SlogP: 5.25957	Reactive groups: 0

Topological Properties
Globularity: 0.0951746	Sterimol/B1: 2.13509	Sterimol/B2: 2.60242	Sterimol/B3: 6.16821
Sterimol/B4: 10.0076	Sterimol/L: 15.2047

Surface and Volume Properties
Accessible surface: 602.007	Positive charged surface: 346.882	Negative charged surface: 255.125	Volume: 337
Hydrophobic surface: 513.359	Hydrophilic surface: 88.648

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.