MMsINC Database Search


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MMsINC code: MMs00211371

Type: Neutral
Formula: C₁₈H₁₆N₆O₃S

SMILES:

S(CC(=O)Nc1noc(c1)C)c1nnc(n1Cc1occc1)-c1cccnc1

InChI:

InChI=1/C18H16N6O3S/c1-12-8-15(23-27-12)20-16(25)11-28-18-22-21-17(13-4-2-6-19-9-13)24(18)10-14-5-3-7-26-14/h2-9H,10-11H2,1H3,(H,20,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.764 kcal/mol

Physical Properties
Molecular Weight: 396.431 g/mol	logS: -5.71495	SlogP: 3.27502	Reactive groups: 0

Topological Properties
Globularity: 0.0250359	Sterimol/B1: 2.834	Sterimol/B2: 3.77641	Sterimol/B3: 5.07306
Sterimol/B4: 5.57636	Sterimol/L: 20.4618

Surface and Volume Properties
Accessible surface: 642.9	Positive charged surface: 351.658	Negative charged surface: 291.242	Volume: 346
Hydrophobic surface: 461.92	Hydrophilic surface: 180.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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.