MMsINC Database Search


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MMsINC code: MMs02682654

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S=C1N=C(Nc2ccc(OC)cc2)c2cc(OC)c(OC)cc2N1

InChI:

InChI=1/C17H17N3O3S/c1-21-11-6-4-10(5-7-11)18-16-12-8-14(22-2)15(23-3)9-13(12)19-17(24)20-16/h4-9H,1-3H3,(H2,18,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6965 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -5.24263	SlogP: 3.2815	Reactive groups: 0

Topological Properties
Globularity: 0.0224599	Sterimol/B1: 2.53546	Sterimol/B2: 3.54431	Sterimol/B3: 5.67909
Sterimol/B4: 6.53548	Sterimol/L: 18.2551

Surface and Volume Properties
Accessible surface: 587.492	Positive charged surface: 405.08	Negative charged surface: 182.413	Volume: 313.5
Hydrophobic surface: 439.729	Hydrophilic surface: 147.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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.