MMsINC Database Search


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MMsINC code: MMs00134631

Type: Neutral
Formula: C₁₅H₁₃N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(N\C=C\2/c3c(NC/2=O)cccc3)cc1

InChI:

InChI=1/C15H13N3O3S/c16-22(20,21)11-7-5-10(6-8-11)17-9-13-12-3-1-2-4-14(12)18-15(13)19/h1-9,17H,(H,18,19)(H2,16,20,21)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9647 kcal/mol

Physical Properties
Molecular Weight: 315.353 g/mol	logS: -3.80894	SlogP: 1.7391	Reactive groups: 0

Topological Properties
Globularity: 0.0147613	Sterimol/B1: 2.55239	Sterimol/B2: 2.83716	Sterimol/B3: 3.18438
Sterimol/B4: 6.86962	Sterimol/L: 16.9729

Surface and Volume Properties
Accessible surface: 526.295	Positive charged surface: 262.95	Negative charged surface: 263.345	Volume: 271.625
Hydrophobic surface: 314.433	Hydrophilic surface: 211.862

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00134633
ASINEX-ZINC00427972