MMsINC Database Search


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MMsINC code: MMs02682570

Type: Neutral
Formula: C₁₈H₁₆N₄S

SMILES:

s1cc(cc1)-c1nc2n(C=CC=N2)c1Nc1c(cccc1C)C

InChI:

InChI=1/C18H16N4S/c1-12-5-3-6-13(2)15(12)20-17-16(14-7-10-23-11-14)21-18-19-8-4-9-22(17)18/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.123 kcal/mol

Physical Properties
Molecular Weight: 320.42 g/mol	logS: -5.36455	SlogP: 5.15864	Reactive groups: 0

Topological Properties
Globularity: 0.26098	Sterimol/B1: 2.35478	Sterimol/B2: 2.77771	Sterimol/B3: 7.12562
Sterimol/B4: 8.42213	Sterimol/L: 14.3137

Surface and Volume Properties
Accessible surface: 529.206	Positive charged surface: 279.916	Negative charged surface: 245.707	Volume: 307.125
Hydrophobic surface: 446.708	Hydrophilic surface: 82.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.