MMsINC Database Search


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MMsINC code: MMs01964494

Type: Neutral
Formula: C₁₇H₂₀N₆O₃S

SMILES:

S(=O)(=O)(NCCc1nc2n(N=C(C)C(=N2)C)c1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H20N6O3S/c1-11-12(2)22-23-10-15(21-17(23)19-11)8-9-18-27(25,26)16-6-4-14(5-7-16)20-13(3)24/h4-7,10,18H,8-9H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6291 kcal/mol

Physical Properties
Molecular Weight: 388.452 g/mol	logS: -3.67181	SlogP: 1.69247	Reactive groups: 0

Topological Properties
Globularity: 0.0333306	Sterimol/B1: 2.39233	Sterimol/B2: 3.15721	Sterimol/B3: 4.16387
Sterimol/B4: 9.2264	Sterimol/L: 19.0719

Surface and Volume Properties
Accessible surface: 663.817	Positive charged surface: 390.797	Negative charged surface: 273.02	Volume: 344
Hydrophobic surface: 430.242	Hydrophilic surface: 233.575

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.