MMsINC Database Search


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MMsINC code: MMs00146231

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O3S/c1-16-5-9-19(10-6-16)24(15-21(25)23-18-4-3-13-22-14-18)28(26,27)20-11-7-17(2)8-12-20/h3-14H,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.707 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.80843	SlogP: 3.53244	Reactive groups: 0

Topological Properties
Globularity: 0.101211	Sterimol/B1: 1.969	Sterimol/B2: 3.71377	Sterimol/B3: 4.63305
Sterimol/B4: 11.0872	Sterimol/L: 17.7622

Surface and Volume Properties
Accessible surface: 667.092	Positive charged surface: 411.654	Negative charged surface: 255.438	Volume: 370.875
Hydrophobic surface: 571.464	Hydrophilic surface: 95.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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.