MMsINC Database Search


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MMsINC code: MMs03453318

Type: Neutral
Formula: C₁₄H₁₁N₃S

SMILES:

S1Cc2n(c3cccnc3n2)C1c1ccccc1

InChI:

InChI=1/C14H11N3S/c1-2-5-10(6-3-1)14-17-11-7-4-8-15-13(11)16-12(17)9-18-14/h1-8,14H,9H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6952 kcal/mol

Physical Properties
Molecular Weight: 253.329 g/mol	logS: -4.27224	SlogP: 3.5869	Reactive groups: 0

Topological Properties
Globularity: 0.189388	Sterimol/B1: 3.43466	Sterimol/B2: 4.35574	Sterimol/B3: 4.38263
Sterimol/B4: 6.18856	Sterimol/L: 11.3575

Surface and Volume Properties
Accessible surface: 443.367	Positive charged surface: 262.269	Negative charged surface: 181.098	Volume: 236.875
Hydrophobic surface: 341.581	Hydrophilic surface: 101.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.