MMsINC Database Search


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MMsINC code: MMs00446359

Type: Neutral
Formula: C₁₂H₁₅N₃OS₂

SMILES:

S1C(C)(C)C(/[N+](/[O-])=C\c2cccnc2)N(C)C1=S

InChI:

InChI=1/C12H15N3OS2/c1-12(2)10(14(3)11(17)18-12)15(16)8-9-5-4-6-13-7-9/h4-8,10H,1-3H3/b15-8-/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.863 kcal/mol

Physical Properties
Molecular Weight: 281.404 g/mol	logS: -3.83122	SlogP: 2.079	Reactive groups: 0

Topological Properties
Globularity: 0.188576	Sterimol/B1: 2.36958	Sterimol/B2: 2.60787	Sterimol/B3: 5.13764
Sterimol/B4: 7.0313	Sterimol/L: 13.6263

Surface and Volume Properties
Accessible surface: 481.69	Positive charged surface: 286.255	Negative charged surface: 195.434	Volume: 257.375
Hydrophobic surface: 315.553	Hydrophilic surface: 166.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00446360
AURORAFEINCHEMIE-ZINC00268296