MMsINC Database Search


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MMsINC code: MMs00171149

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C18H20N2O3S/c1-12-4-6-16(10-13(12)2)19-18(21)15-5-7-17-14(11-15)8-9-20(17)24(3,22)23/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6262 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.40014	SlogP: 2.87781	Reactive groups: 0

Topological Properties
Globularity: 0.0373319	Sterimol/B1: 3.12123	Sterimol/B2: 3.64512	Sterimol/B3: 3.77215
Sterimol/B4: 4.83743	Sterimol/L: 18.0537

Surface and Volume Properties
Accessible surface: 591.059	Positive charged surface: 342.544	Negative charged surface: 248.515	Volume: 321.125
Hydrophobic surface: 492.028	Hydrophilic surface: 99.031

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.