MMsINC Database Search


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MMsINC code: MMs02011576

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S

SMILES:

s1cc(nc1NC(=O)c1cc(OC)cc(OC)c1)-c1ccncc1

InChI:

InChI=1/C17H15N3O3S/c1-22-13-7-12(8-14(9-13)23-2)16(21)20-17-19-15(10-24-17)11-3-5-18-6-4-11/h3-10H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5261 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -4.06404	SlogP: 3.4746	Reactive groups: 0

Topological Properties
Globularity: 0.00325732	Sterimol/B1: 2.37483	Sterimol/B2: 2.3772	Sterimol/B3: 3.20487
Sterimol/B4: 6.90689	Sterimol/L: 19.0093

Surface and Volume Properties
Accessible surface: 585.443	Positive charged surface: 397.31	Negative charged surface: 188.133	Volume: 311.75
Hydrophobic surface: 489.054	Hydrophilic surface: 96.389

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.