MMsINC Database Search


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MMsINC code: MMs02274184

Type: Tautomer
Formula: C₁₅H₁₉N₇S₂

SMILES:

S1SC(N)(N)N(c2ccccc2)C(=N)N(c2ccccc2)C1(N)N

InChI:

InChI=1/C15H19N7S2/c16-13-21(11-7-3-1-4-8-11)14(17,18)23-24-15(19,20)22(13)12-9-5-2-6-10-12/h1-10,16H,17-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3999 kcal/mol

Physical Properties
Molecular Weight: 361.498 g/mol	logS: -4.58655	SlogP: 1.38677	Reactive groups: 1

Topological Properties
Globularity: 0.201149	Sterimol/B1: 2.37226	Sterimol/B2: 4.21382	Sterimol/B3: 4.22671
Sterimol/B4: 7.98297	Sterimol/L: 12.8499

Surface and Volume Properties
Accessible surface: 528.306	Positive charged surface: 303.661	Negative charged surface: 224.645	Volume: 323.125
Hydrophobic surface: 291.599	Hydrophilic surface: 236.707

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs02274183
NCID-ZINC01628349