MMsINC Database Search


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MMsINC code: MMs00976116

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1cc(ccc1C)C)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C20H24N2O3S/c1-13-6-7-14(2)20(10-13)21(5)26(24,25)18-8-9-19-17(12-18)11-15(3)22(19)16(4)23/h6-10,12,15H,11H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6342 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.37123	SlogP: 3.42601	Reactive groups: 0

Topological Properties
Globularity: 0.100859	Sterimol/B1: 2.40412	Sterimol/B2: 2.51338	Sterimol/B3: 5.36778
Sterimol/B4: 8.5404	Sterimol/L: 16.1091

Surface and Volume Properties
Accessible surface: 597.533	Positive charged surface: 365.308	Negative charged surface: 232.225	Volume: 354.625
Hydrophobic surface: 501.618	Hydrophilic surface: 95.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.