MMsINC Database Search


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MMsINC code: MMs03543551

Type: Neutral
Formula: C₂₁H₂₃N₅O₃S

SMILES:

S(=O)(=O)(\N=C(\Nc1ccccc1OC)/Nc1nc(cc(n1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H23N5O3S/c1-14-9-11-17(12-10-14)30(27,28)26-21(24-18-7-5-6-8-19(18)29-4)25-20-22-15(2)13-16(3)23-20/h5-13H,1-4H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5514 kcal/mol

Physical Properties
Molecular Weight: 425.513 g/mol	logS: -6.04945	SlogP: 3.67936	Reactive groups: 0

Topological Properties
Globularity: 0.0384443	Sterimol/B1: 3.59681	Sterimol/B2: 3.61528	Sterimol/B3: 6.03733
Sterimol/B4: 7.2171	Sterimol/L: 17.3924

Surface and Volume Properties
Accessible surface: 686.584	Positive charged surface: 423.027	Negative charged surface: 263.557	Volume: 391.125
Hydrophobic surface: 583.947	Hydrophilic surface: 102.637

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.