MMsINC Database Search


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MMsINC code: MMs00234160

Type: Neutral
Formula: C₁₈H₁₆N₆O₂S

SMILES:

S(c1nc2N(C)C(=O)NC(=O)c2n1Cc1cc(ccc1)C)c1ncccn1

InChI:

InChI=1/C18H16N6O2S/c1-11-5-3-6-12(9-11)10-24-13-14(23(2)17(26)22-15(13)25)21-18(24)27-16-19-7-4-8-20-16/h3-9H,10H2,1-2H3,(H,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7468 kcal/mol

Physical Properties
Molecular Weight: 380.432 g/mol	logS: -5.98774	SlogP: 2.74702	Reactive groups: 0

Topological Properties
Globularity: 0.0958419	Sterimol/B1: 2.51421	Sterimol/B2: 5.1301	Sterimol/B3: 5.32037
Sterimol/B4: 6.97067	Sterimol/L: 15.7054

Surface and Volume Properties
Accessible surface: 589.651	Positive charged surface: 388.852	Negative charged surface: 200.799	Volume: 338.625
Hydrophobic surface: 424.673	Hydrophilic surface: 164.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.