MMsINC Database Search


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MMsINC code: MMs00210310

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C19H18N4O4S/c1-14-11-12-20-19(21-14)23-28(25,26)17-9-7-15(8-10-17)22-18(24)13-27-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1566 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -4.91152	SlogP: 2.60332	Reactive groups: 0

Topological Properties
Globularity: 0.0452779	Sterimol/B1: 2.47724	Sterimol/B2: 2.50439	Sterimol/B3: 5.70397
Sterimol/B4: 8.19873	Sterimol/L: 20.443

Surface and Volume Properties
Accessible surface: 665.207	Positive charged surface: 384.709	Negative charged surface: 280.499	Volume: 350.875
Hydrophobic surface: 503.359	Hydrophilic surface: 161.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.