MMsINC Database Search


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MMsINC code: MMs03009522

Type: Neutral
Formula: C₂₂H₂₁BrN₂O₃S

SMILES:

Brc1cc(S(=O)(=O)Nc2cc3c4c(n(c3cc2)CC)cccc4)c(OCC)cc1

InChI:

InChI=1/C22H21BrN2O3S/c1-3-25-19-8-6-5-7-17(19)18-14-16(10-11-20(18)25)24-29(26,27)22-13-15(23)9-12-21(22)28-4-2/h5-14,24H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3656 kcal/mol

Physical Properties
Molecular Weight: 473.391 g/mol	logS: -6.8725	SlogP: 6.0428	Reactive groups: 0

Topological Properties
Globularity: 0.176025	Sterimol/B1: 4.06315	Sterimol/B2: 4.40715	Sterimol/B3: 5.12953
Sterimol/B4: 8.32941	Sterimol/L: 14.3787

Surface and Volume Properties
Accessible surface: 676.906	Positive charged surface: 332.869	Negative charged surface: 332.843	Volume: 397.625
Hydrophobic surface: 558.694	Hydrophilic surface: 118.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.