MMsINC Database Search


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MMsINC code: MMs02100310

Type: Neutral
Formula: C₁₅H₁₃BrClNO₃S

SMILES:

Brc1ccc(S(=O)(=O)CCNC(=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C15H13BrClNO3S/c16-12-3-7-14(8-4-12)22(20,21)10-9-18-15(19)11-1-5-13(17)6-2-11/h1-8H,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9892 kcal/mol

Physical Properties
Molecular Weight: 402.696 g/mol	logS: -5.29072	SlogP: 3.3062	Reactive groups: 0

Topological Properties
Globularity: 0.0453312	Sterimol/B1: 3.26903	Sterimol/B2: 3.61756	Sterimol/B3: 3.61869
Sterimol/B4: 5.51211	Sterimol/L: 19.1436

Surface and Volume Properties
Accessible surface: 596.52	Positive charged surface: 221.289	Negative charged surface: 375.232	Volume: 307
Hydrophobic surface: 498.325	Hydrophilic surface: 98.195

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