MMsINC Database Search


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MMsINC code: MMs01335275

Type: Tautomer
Formula: C₁₅H₁₄BrN₂O₃S-

SMILES:

Brc1ccc(NC(=O)N=S(=O)([O-])c2ccc(cc2)C)cc1C

InChI:

InChI=1/C15H15BrN2O3S/c1-10-3-6-13(7-4-10)22(20,21)18-15(19)17-12-5-8-14(16)11(2)9-12/h3-9H,1-2H3,(H2,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0998 kcal/mol

Physical Properties
Molecular Weight: 382.258 g/mol	logS: -5.22431	SlogP: 4.36044	Reactive groups: 0

Topological Properties
Globularity: 0.0861812	Sterimol/B1: 2.89731	Sterimol/B2: 2.96531	Sterimol/B3: 5.17647
Sterimol/B4: 7.41506	Sterimol/L: 16.5218

Surface and Volume Properties
Accessible surface: 580.202	Positive charged surface: 255.369	Negative charged surface: 324.833	Volume: 305.25
Hydrophobic surface: 463.012	Hydrophilic surface: 117.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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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Parent related molecule:

MMs01335274
ENAMINE-ZINC03258655