MMsINC Database Search


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MMsINC code: MMs03964799

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1cc(NC(=O)c2ccccc2C)c(OC)cc1

InChI:

InChI=1/C21H21N3O4S/c1-15-5-3-4-6-18(15)21(25)24-19-13-17(7-8-20(19)28-2)29(26,27)23-14-16-9-11-22-12-10-16/h3-13,23H,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4582 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.22691	SlogP: 3.39582	Reactive groups: 0

Topological Properties
Globularity: 0.11758	Sterimol/B1: 2.22216	Sterimol/B2: 3.12275	Sterimol/B3: 6.54949
Sterimol/B4: 9.47302	Sterimol/L: 18.3747

Surface and Volume Properties
Accessible surface: 680.384	Positive charged surface: 437.786	Negative charged surface: 242.598	Volume: 375.75
Hydrophobic surface: 552.801	Hydrophilic surface: 127.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.