MMsINC Database Search


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MMsINC code: MMs02567103

Type: Neutral
Formula: C₁₃H₁₃N₃O₃S

SMILES:

S(CC(=O)NC=1NC(=O)NC(=O)C=1)c1ccc(cc1)C

InChI:

InChI=1/C13H13N3O3S/c1-8-2-4-9(5-3-8)20-7-12(18)14-10-6-11(17)16-13(19)15-10/h2-6H,7H2,1H3,(H3,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.5956 kcal/mol

Physical Properties
Molecular Weight: 291.331 g/mol	logS: -4.23004	SlogP: 0.88412	Reactive groups: 0

Topological Properties
Globularity: 0.00489219	Sterimol/B1: 2.51894	Sterimol/B2: 2.51955	Sterimol/B3: 3.20646
Sterimol/B4: 4.92173	Sterimol/L: 17.4405

Surface and Volume Properties
Accessible surface: 517.031	Positive charged surface: 278.086	Negative charged surface: 238.945	Volume: 255.125
Hydrophobic surface: 281.467	Hydrophilic surface: 235.564

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: no related molecules available.