MMsINC Database Search


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MMsINC code: MMs00863035

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1c(n(nc1C)-c1cc(C)c(cc1)C)C)c1ccccc1

InChI:

InChI=1/C19H21N3O2S/c1-13-10-11-17(12-14(13)2)22-16(4)19(15(3)20-22)21-25(23,24)18-8-6-5-7-9-18/h5-12,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.636 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.77525	SlogP: 3.90678	Reactive groups: 0

Topological Properties
Globularity: 0.141577	Sterimol/B1: 2.79272	Sterimol/B2: 4.43775	Sterimol/B3: 4.99119
Sterimol/B4: 6.74537	Sterimol/L: 15.7691

Surface and Volume Properties
Accessible surface: 588.324	Positive charged surface: 323.649	Negative charged surface: 264.675	Volume: 335.875
Hydrophobic surface: 505.221	Hydrophilic surface: 83.103

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.