MMsINC Database Search


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MMsINC code: MMs02082719

Type: Neutral
Formula: C₁₄H₁₃N₃O₃S

SMILES:

s1cccc1CNC(=O)C(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C14H13N3O3S/c15-12(18)9-3-5-10(6-4-9)17-14(20)13(19)16-8-11-2-1-7-21-11/h1-7H,8H2,(H2,15,18)(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.409 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -3.58623	SlogP: 1.3683	Reactive groups: 0

Topological Properties
Globularity: 0.0242373	Sterimol/B1: 2.47317	Sterimol/B2: 3.07964	Sterimol/B3: 4.03962
Sterimol/B4: 5.82369	Sterimol/L: 17.6695

Surface and Volume Properties
Accessible surface: 536.911	Positive charged surface: 282.526	Negative charged surface: 254.385	Volume: 265.625
Hydrophobic surface: 329.717	Hydrophilic surface: 207.194

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.