MMsINC Database Search


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MMsINC code: MMs00437315

Type: Neutral
Formula: C₁₇H₂₀N₆O₃S

SMILES:

S(CC=1NC(=O)NC(C=1C(OCC)=O)c1ccccc1C)c1nnnn1C

InChI:

InChI=1/C17H20N6O3S/c1-4-26-15(24)13-12(9-27-17-20-21-22-23(17)3)18-16(25)19-14(13)11-8-6-5-7-10(11)2/h5-8,14H,4,9H2,1-3H3,(H2,18,19,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3214 kcal/mol

Physical Properties
Molecular Weight: 388.452 g/mol	logS: -4.5734	SlogP: 1.93662	Reactive groups: 0

Topological Properties
Globularity: 0.135321	Sterimol/B1: 2.52239	Sterimol/B2: 3.11086	Sterimol/B3: 5.31486
Sterimol/B4: 10.219	Sterimol/L: 16.1453

Surface and Volume Properties
Accessible surface: 617.404	Positive charged surface: 354.286	Negative charged surface: 229.387	Volume: 346.625
Hydrophobic surface: 404.08	Hydrophilic surface: 213.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.