MMsINC Database Search


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MMsINC code: MMs00929223

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1cc(ccc1)C)c1cc2CCN(c2cc1)C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6458 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.41253	SlogP: 3.50929	Reactive groups: 0

Topological Properties
Globularity: 0.0616538	Sterimol/B1: 3.09414	Sterimol/B2: 3.49316	Sterimol/B3: 4.92688
Sterimol/B4: 7.17645	Sterimol/L: 17.6702

Surface and Volume Properties
Accessible surface: 620.702	Positive charged surface: 385.706	Negative charged surface: 234.995	Volume: 353.125
Hydrophobic surface: 503.135	Hydrophilic surface: 117.567

Pharmacophoric Properties
Hydrogen bond donors: 0	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.