MMsINC Database Search


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MMsINC code: MMs01248533

Type: Neutral
Formula: C₁₉H₂₁N₅O₂S

SMILES:

S(=O)(=O)(\N=C(/Nc1nc(c2cc(ccc2n1)CC)C)\N)c1ccc(cc1)C

InChI:

InChI=1/C19H21N5O2S/c1-4-14-7-10-17-16(11-14)13(3)21-19(22-17)23-18(20)24-27(25,26)15-8-5-12(2)6-9-15/h5-11H,4H2,1-3H3,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6215 kcal/mol

Physical Properties
Molecular Weight: 383.476 g/mol	logS: -6.80363	SlogP: 2.92451	Reactive groups: 0

Topological Properties
Globularity: 0.0684758	Sterimol/B1: 2.6591	Sterimol/B2: 2.7328	Sterimol/B3: 4.6277
Sterimol/B4: 10.0639	Sterimol/L: 13.3131

Surface and Volume Properties
Accessible surface: 631.83	Positive charged surface: 384.961	Negative charged surface: 241.691	Volume: 352.625
Hydrophobic surface: 437.674	Hydrophilic surface: 194.156

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.