MMsINC Database Search


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MMsINC code: MMs00267807

Type: Neutral
Formula: C₁₂H₁₅N₃O₃S

SMILES:

S=C(NCc1ccccc1)NC(CC(=O)N)C(O)=O

InChI:

InChI=1/C12H15N3O3S/c13-10(16)6-9(11(17)18)15-12(19)14-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8884 kcal/mol

Physical Properties
Molecular Weight: 281.336 g/mol	logS: -2.74519	SlogP: 0.2457	Reactive groups: 1

Topological Properties
Globularity: 0.0623488	Sterimol/B1: 2.43413	Sterimol/B2: 4.37106	Sterimol/B3: 5.13508
Sterimol/B4: 5.3686	Sterimol/L: 14.3382

Surface and Volume Properties
Accessible surface: 516.292	Positive charged surface: 298.336	Negative charged surface: 217.956	Volume: 253.625
Hydrophobic surface: 252.457	Hydrophilic surface: 263.835

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00267808
ASINEX-ZINC02291109