MMsINC Database Search


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MMsINC code: MMs00895986

Type: Neutral
Formula: C₁₅H₂₁BrN₂O₄S

SMILES:

Brc1cc(CNC(=O)C2CCCN(S(=O)(=O)C)C2)c(OC)cc1

InChI:

InChI=1/C15H21BrN2O4S/c1-22-14-6-5-13(16)8-12(14)9-17-15(19)11-4-3-7-18(10-11)23(2,20)21/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8955 kcal/mol

Physical Properties
Molecular Weight: 405.313 g/mol	logS: -2.86468	SlogP: 2.0119	Reactive groups: 0

Topological Properties
Globularity: 0.083197	Sterimol/B1: 2.41767	Sterimol/B2: 3.1509	Sterimol/B3: 4.64903
Sterimol/B4: 8.61456	Sterimol/L: 16.7436

Surface and Volume Properties
Accessible surface: 615.396	Positive charged surface: 361.038	Negative charged surface: 254.358	Volume: 328
Hydrophobic surface: 510.677	Hydrophilic surface: 104.719

Pharmacophoric Properties
Hydrogen bond donors: 1	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.