MMsINC Database Search


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MMsINC code: MMs02146770

Type: Neutral
Formula: C₁₅H₁₄N₄S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6486 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -5.80836	SlogP: 3.25382	Reactive groups: 0

Topological Properties
Globularity: 0.053116	Sterimol/B1: 3.54303	Sterimol/B2: 3.80042	Sterimol/B3: 4.44389
Sterimol/B4: 4.86354	Sterimol/L: 16.2152

Surface and Volume Properties
Accessible surface: 499.192	Positive charged surface: 313.848	Negative charged surface: 180.162	Volume: 264.125
Hydrophobic surface: 307.936	Hydrophilic surface: 191.256

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