MMsINC Database Search


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MMsINC code: MMs00805040

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S=C(Nc1cc(OC)c(OC)c(OC)c1)Nc1ncccc1

InChI:

InChI=1/C15H17N3O3S/c1-19-11-8-10(9-12(20-2)14(11)21-3)17-15(22)18-13-6-4-5-7-16-13/h4-9H,1-3H3,(H2,16,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.757 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -3.67295	SlogP: 2.9163	Reactive groups: 0

Topological Properties
Globularity: 0.0403349	Sterimol/B1: 2.53807	Sterimol/B2: 2.54955	Sterimol/B3: 3.59581
Sterimol/B4: 8.63855	Sterimol/L: 16.586

Surface and Volume Properties
Accessible surface: 562.788	Positive charged surface: 435.389	Negative charged surface: 127.398	Volume: 294
Hydrophobic surface: 452.576	Hydrophilic surface: 110.212

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.