MMsINC Database Search


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MMsINC code: MMs00234447

Type: Neutral
Formula: C₁₂H₁₃N₃O₃S

SMILES:

S1C(N(CC(=O)N)c2ccc(cc2)C)C(=O)NC1=O

InChI:

InChI=1/C12H13N3O3S/c1-7-2-4-8(5-3-7)15(6-9(13)16)11-10(17)14-12(18)19-11/h2-5,11H,6H2,1H3,(H2,13,16)(H,14,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9426 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -3.70206	SlogP: 0.59582	Reactive groups: 0

Topological Properties
Globularity: 0.077241	Sterimol/B1: 3.70233	Sterimol/B2: 3.88604	Sterimol/B3: 3.94483
Sterimol/B4: 5.06829	Sterimol/L: 13.7487

Surface and Volume Properties
Accessible surface: 467.405	Positive charged surface: 246.278	Negative charged surface: 221.128	Volume: 242.875
Hydrophobic surface: 221.671	Hydrophilic surface: 245.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.