MMsINC Database Search


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MMsINC code: MMs03827173

Type: Neutral
Formula: C₁₄H₁₈N₄O₃S

SMILES:

S(Cc1cc(OC)c(OC)c(OC)c1)c1nc(N)cc(n1)N

InChI:

InChI=1/C14H18N4O3S/c1-19-9-4-8(5-10(20-2)13(9)21-3)7-22-14-17-11(15)6-12(16)18-14/h4-6H,7H2,1-3H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1557 kcal/mol

Physical Properties
Molecular Weight: 322.389 g/mol	logS: -3.8942	SlogP: 2.2255	Reactive groups: 0

Topological Properties
Globularity: 0.0848282	Sterimol/B1: 2.35062	Sterimol/B2: 3.93135	Sterimol/B3: 4.80008
Sterimol/B4: 9.50837	Sterimol/L: 17.0366

Surface and Volume Properties
Accessible surface: 587.803	Positive charged surface: 461.435	Negative charged surface: 126.368	Volume: 296
Hydrophobic surface: 347.897	Hydrophilic surface: 239.906

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.