MMsINC Database Search


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MMsINC code: MMs00437319

Type: Neutral
Formula: C₁₇H₂₀N₆O₃S

SMILES:

S(CC=1NC(=O)NC(C=1C(OCC)=O)c1ccc(cc1)C)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)11-7-5-10(2)6-8-11/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)=31.3693 kcal/mol

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

Topological Properties
Globularity: 0.0887026	Sterimol/B1: 2.5019	Sterimol/B2: 3.26542	Sterimol/B3: 4.36803
Sterimol/B4: 10.1923	Sterimol/L: 17.3726

Surface and Volume Properties
Accessible surface: 634.992	Positive charged surface: 381.3	Negative charged surface: 219.634	Volume: 351.25
Hydrophobic surface: 418.049	Hydrophilic surface: 216.943

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.