MMsINC Database Search


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MMsINC code: MMs02719094

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S1(=O)(=O)N=C(NCC(CNC(=O)c2ccccc2)(C)C)c2c1cccc2

InChI:

InChI=1/C19H21N3O3S/c1-19(2,13-21-18(23)14-8-4-3-5-9-14)12-20-17-15-10-6-7-11-16(15)26(24,25)22-17/h3-11H,12-13H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4184 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -4.57301	SlogP: 2.1813	Reactive groups: 0

Topological Properties
Globularity: 0.0234115	Sterimol/B1: 2.37353	Sterimol/B2: 4.23855	Sterimol/B3: 4.87569
Sterimol/B4: 5.1364	Sterimol/L: 19.5001

Surface and Volume Properties
Accessible surface: 628.086	Positive charged surface: 317.762	Negative charged surface: 310.324	Volume: 344.875
Hydrophobic surface: 453.103	Hydrophilic surface: 174.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.