MMsINC Database Search


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MMsINC code: MMs00960896

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1c2CCCCc2ccc1)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C21H24N2O3S/c1-2-21(24)23-13-12-16-14-17(10-11-20(16)23)27(25,26)22-19-9-5-7-15-6-3-4-8-18(15)19/h5,7,9-11,14,22H,2-4,6,8,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6392 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -5.09861	SlogP: 3.66521	Reactive groups: 0

Topological Properties
Globularity: 0.188926	Sterimol/B1: 3.18053	Sterimol/B2: 4.53758	Sterimol/B3: 5.17715
Sterimol/B4: 7.62299	Sterimol/L: 15.9087

Surface and Volume Properties
Accessible surface: 620.946	Positive charged surface: 406.96	Negative charged surface: 213.987	Volume: 358.375
Hydrophobic surface: 497.007	Hydrophilic surface: 123.939

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.