MMsINC Database Search


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MMsINC code: MMs01070655

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCCc1ccccc1)c1cc(ccc1C)-c1onc(C)c1C

InChI:

InChI=1/C21H24N2O3S/c1-15-11-12-19(21-16(2)17(3)23-26-21)14-20(15)27(24,25)22-13-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,22H,7,10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5967 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.92986	SlogP: 4.17793	Reactive groups: 0

Topological Properties
Globularity: 0.0811142	Sterimol/B1: 2.44486	Sterimol/B2: 4.02166	Sterimol/B3: 4.47886
Sterimol/B4: 8.97333	Sterimol/L: 19.4709

Surface and Volume Properties
Accessible surface: 666.361	Positive charged surface: 374.775	Negative charged surface: 291.585	Volume: 368.625
Hydrophobic surface: 569.37	Hydrophilic surface: 96.991

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.