MMsINC Database Search


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MMsINC code: MMs03123566

Type: Neutral
Formula: C₁₇H₁₆N₄O₃S

SMILES:

S(C(C(=O)N\N=C/c1ccc(O)cc1O)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16N4O3S/c1-10(25-17-19-13-4-2-3-5-14(13)20-17)16(24)21-18-9-11-6-7-12(22)8-15(11)23/h2-10,22-23H,1H3,(H,19,20)(H,21,24)/b18-9-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.443 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -5.21074	SlogP: 2.605	Reactive groups: 0

Topological Properties
Globularity: 0.0382371	Sterimol/B1: 2.30572	Sterimol/B2: 4.51667	Sterimol/B3: 5.20025
Sterimol/B4: 6.15646	Sterimol/L: 17.5461

Surface and Volume Properties
Accessible surface: 602.766	Positive charged surface: 340.457	Negative charged surface: 262.309	Volume: 316.625
Hydrophobic surface: 334.004	Hydrophilic surface: 268.762

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.