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MMsINC code: MMs01321422

Type: Neutral
Formula: C₁₈H₁₆N₇S+

SMILES:

S(Cc1[nH+]c2n(c1)C(=CC(=N2)C)C)c1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C18H15N7S/c1-10-7-11(2)25-8-12(20-17(25)19-10)9-26-18-22-16-15(23-24-18)13-5-3-4-6-14(13)21-16/h3-8H,9H2,1-2H3,(H,21,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2774 kcal/mol

Physical Properties
Molecular Weight: 362.441 g/mol	logS: -6.96055	SlogP: 3.6472	Reactive groups: 0

Topological Properties
Globularity: 0.0273409	Sterimol/B1: 2.32205	Sterimol/B2: 2.85168	Sterimol/B3: 4.01745
Sterimol/B4: 6.08697	Sterimol/L: 21.0404

Surface and Volume Properties
Accessible surface: 630.819	Positive charged surface: 383.986	Negative charged surface: 241.171	Volume: 329.75
Hydrophobic surface: 417.21	Hydrophilic surface: 213.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 2
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

MMs01321423
ENAMINE-ZINC03235323