MMsINC Database Search


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MMsINC code: MMs00804152

Type: Neutral
Formula: C₁₉H₂₄N₄O₃S

SMILES:

S=C(Nc1cc(OC)c(OC)c(OC)c1)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H24N4O3S/c1-24-15-12-14(13-16(25-2)18(15)26-3)21-19(27)23-10-8-22(9-11-23)17-6-4-5-7-20-17/h4-7,12-13H,8-11H2,1-3H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.88 kcal/mol

Physical Properties
Molecular Weight: 388.492 g/mol	logS: -3.85063	SlogP: 2.6264	Reactive groups: 0

Topological Properties
Globularity: 0.0423014	Sterimol/B1: 2.38571	Sterimol/B2: 3.45827	Sterimol/B3: 4.50049
Sterimol/B4: 9.41345	Sterimol/L: 19.6477

Surface and Volume Properties
Accessible surface: 657.276	Positive charged surface: 527.624	Negative charged surface: 129.652	Volume: 367.25
Hydrophobic surface: 563	Hydrophilic surface: 94.276

Pharmacophoric Properties
Hydrogen bond donors: 1	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.