MMsINC Database Search


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MMsINC code: MMs00441601

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1cc(ccc1OC)C)c1ccccc1

InChI:

InChI=1/C21H21N3O4S/c1-16-10-11-20(28-2)19(13-16)24(29(26,27)18-8-4-3-5-9-18)15-21(25)23-17-7-6-12-22-14-17/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)=133.412 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.38489	SlogP: 3.23262	Reactive groups: 0

Topological Properties
Globularity: 0.149455	Sterimol/B1: 2.50085	Sterimol/B2: 3.04066	Sterimol/B3: 6.20174
Sterimol/B4: 9.20603	Sterimol/L: 16.8972

Surface and Volume Properties
Accessible surface: 648.567	Positive charged surface: 426.117	Negative charged surface: 222.45	Volume: 375
Hydrophobic surface: 559.781	Hydrophilic surface: 88.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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.