MMsINC Database Search


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MMsINC code: MMs01053761

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C18H20N2O3S/c1-12-6-4-5-7-17(12)19-24(22,23)16-8-9-18-15(11-16)10-13(2)20(18)14(3)21/h4-9,11,13,19H,10H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4231 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.82173	SlogP: 3.09329	Reactive groups: 0

Topological Properties
Globularity: 0.179917	Sterimol/B1: 2.42086	Sterimol/B2: 4.60957	Sterimol/B3: 5.81771
Sterimol/B4: 6.84443	Sterimol/L: 13.9925

Surface and Volume Properties
Accessible surface: 556.148	Positive charged surface: 315.921	Negative charged surface: 240.227	Volume: 319.625
Hydrophobic surface: 427.75	Hydrophilic surface: 128.398

Pharmacophoric Properties
Hydrogen bond donors: 1	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.