MMsINC Database Search


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MMsINC code: MMs02468089

Type: Neutral
Formula: C₁₁H₁₁N₅S₂

SMILES:

s1ccnc1NC(=S)N\N=C(/C)\c1ncccc1

InChI:

InChI=1/C11H11N5S2/c1-8(9-4-2-3-5-12-9)15-16-10(17)14-11-13-6-7-18-11/h2-7H,1H3,(H2,13,14,16,17)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.649 kcal/mol

Physical Properties
Molecular Weight: 277.376 g/mol	logS: -3.14271	SlogP: 2.2487	Reactive groups: 0

Topological Properties
Globularity: 0.0324512	Sterimol/B1: 2.0021	Sterimol/B2: 2.76457	Sterimol/B3: 3.43659
Sterimol/B4: 7.40538	Sterimol/L: 15.1124

Surface and Volume Properties
Accessible surface: 497.193	Positive charged surface: 290.164	Negative charged surface: 207.028	Volume: 245.75
Hydrophobic surface: 360.244	Hydrophilic surface: 136.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.