MMsINC Database Search


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MMsINC code: MMs00303676

Type: Neutral
Formula: C₁₈H₁₆N₆O₂S

SMILES:

S(c1nc2N(C)C(=O)NC(=O)c2n1Cc1ccc(cc1)C)c1ncccn1

InChI:

InChI=1/C18H16N6O2S/c1-11-4-6-12(7-5-11)10-24-13-14(23(2)17(26)22-15(13)25)21-18(24)27-16-19-8-3-9-20-16/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)=20.8412 kcal/mol

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

Topological Properties
Globularity: 0.116901	Sterimol/B1: 2.17285	Sterimol/B2: 4.82227	Sterimol/B3: 5.8549
Sterimol/B4: 8.28329	Sterimol/L: 15.199

Surface and Volume Properties
Accessible surface: 595.246	Positive charged surface: 392.044	Negative charged surface: 203.202	Volume: 338.125
Hydrophobic surface: 428.621	Hydrophilic surface: 166.625

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.