MMsINC Database Search


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MMsINC code: MMs02038652

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S1\C(\NC(=O)C1Cc1cc(OC)ccc1)=N\N=C\c1occc1

InChI:

InChI=1/C16H15N3O3S/c1-21-12-5-2-4-11(8-12)9-14-15(20)18-16(23-14)19-17-10-13-6-3-7-22-13/h2-8,10,14H,9H2,1H3,(H,18,19,20)/b17-10+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1995 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -5.08033	SlogP: 2.45237	Reactive groups: 0

Topological Properties
Globularity: 0.0291052	Sterimol/B1: 2.02813	Sterimol/B2: 3.40512	Sterimol/B3: 4.12605
Sterimol/B4: 8.30564	Sterimol/L: 17.7598

Surface and Volume Properties
Accessible surface: 591.307	Positive charged surface: 357.917	Negative charged surface: 233.39	Volume: 298.625
Hydrophobic surface: 423.967	Hydrophilic surface: 167.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.