MMsINC Database Search


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MMsINC code: MMs01574017

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

S(=O)(=O)(\N=C(\Nc1cc(C)c(cc1)C)/c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2O2S/c1-16-13-14-19(15-17(16)2)22-21(18-9-5-3-6-10-18)23-26(24,25)20-11-7-4-8-12-20/h3-15H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.358 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -6.44443	SlogP: 4.55104	Reactive groups: 0

Topological Properties
Globularity: 0.0846137	Sterimol/B1: 2.7277	Sterimol/B2: 3.95458	Sterimol/B3: 4.85201
Sterimol/B4: 7.4514	Sterimol/L: 17.1434

Surface and Volume Properties
Accessible surface: 623.885	Positive charged surface: 330.952	Negative charged surface: 292.933	Volume: 346.375
Hydrophobic surface: 559.646	Hydrophilic surface: 64.239

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.