MMsINC Database Search


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MMsINC code: MMs00637362

Type: Neutral
Formula: C₁₆H₂₀BrN₃O₃S

SMILES:

Brc1cc(C2NC(=S)NC(C)=C2C(=O)N(C)C)c(OC)c(OC)c1

InChI:

InChI=1/C16H20BrN3O3S/c1-8-12(15(21)20(2)3)13(19-16(24)18-8)10-6-9(17)7-11(22-4)14(10)23-5/h6-7,13H,1-5H3,(H2,18,19,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5419 kcal/mol

Physical Properties
Molecular Weight: 414.324 g/mol	logS: -4.58376	SlogP: 2.4428	Reactive groups: 0

Topological Properties
Globularity: 0.233302	Sterimol/B1: 2.47307	Sterimol/B2: 5.92023	Sterimol/B3: 6.12755
Sterimol/B4: 6.19699	Sterimol/L: 13.0291

Surface and Volume Properties
Accessible surface: 592.898	Positive charged surface: 363.609	Negative charged surface: 229.288	Volume: 343.375
Hydrophobic surface: 457.067	Hydrophilic surface: 135.831

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.