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MMsINC code: MMs02344826

Type: Neutral
Formula: C₁₀H₁₁N₆S₂+

SMILES:

S=C1N=CNC=2N(CCc3[nH+]c[nH]c3)C(=S)NC1=2

InChI:

InChI=1/C10H10N6S2/c17-9-7-8(13-5-14-9)16(10(18)15-7)2-1-6-3-11-4-12-6/h3-5H,1-2H2,(H,11,12)(H,15,18)(H,13,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1106 kcal/mol

Physical Properties
Molecular Weight: 279.372 g/mol	logS: -4.30881	SlogP: -0.31063	Reactive groups: 0

Topological Properties
Globularity: 0.0301597	Sterimol/B1: 2.86541	Sterimol/B2: 2.87277	Sterimol/B3: 4.84236
Sterimol/B4: 5.74016	Sterimol/L: 15.1697

Surface and Volume Properties
Accessible surface: 480.665	Positive charged surface: 322.728	Negative charged surface: 157.938	Volume: 241.875
Hydrophobic surface: 131.091	Hydrophilic surface: 349.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02344827
NCID-ZINC01719749