MMsINC Database Search


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MMsINC code: MMs00183174

Type: Neutral
Formula: C₁₈H₂₅BrN₂O₃S

SMILES:

BrCS(=O)(=O)N1CCc2c(cccc2)C1CNC(=O)C1CCCCC1

InChI:

InChI=1/C18H25BrN2O3S/c19-13-25(23,24)21-11-10-14-6-4-5-9-16(14)17(21)12-20-18(22)15-7-2-1-3-8-15/h4-6,9,15,17H,1-3,7-8,10-13H2,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7709 kcal/mol

Physical Properties
Molecular Weight: 429.379 g/mol	logS: -4.25247	SlogP: 3.05997	Reactive groups: 1

Topological Properties
Globularity: 0.0989834	Sterimol/B1: 2.5643	Sterimol/B2: 3.72519	Sterimol/B3: 4.21432
Sterimol/B4: 11.3342	Sterimol/L: 15.281

Surface and Volume Properties
Accessible surface: 627.314	Positive charged surface: 355.744	Negative charged surface: 271.57	Volume: 360.25
Hydrophobic surface: 454.832	Hydrophilic surface: 172.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.