MMsINC Database Search


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MMsINC code: MMs02804981

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₃S

SMILES:

Brc1ccc(S(=O)(=O)NCCc2c3cc(ccc3[nH]c2C)C)cc1OC

InChI:

InChI=1/C19H21BrN2O3S/c1-12-4-7-18-16(10-12)15(13(2)22-18)8-9-21-26(23,24)14-5-6-17(20)19(11-14)25-3/h4-7,10-11,21-22H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0246 kcal/mol

Physical Properties
Molecular Weight: 437.358 g/mol	logS: -5.27021	SlogP: 4.07681	Reactive groups: 0

Topological Properties
Globularity: 0.225184	Sterimol/B1: 2.40703	Sterimol/B2: 4.39411	Sterimol/B3: 6.03203
Sterimol/B4: 8.07043	Sterimol/L: 16.3681

Surface and Volume Properties
Accessible surface: 664.441	Positive charged surface: 354.163	Negative charged surface: 305.781	Volume: 368.875
Hydrophobic surface: 548.417	Hydrophilic surface: 116.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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.