MMsINC Database Search


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MMsINC code: MMs00265888

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S

SMILES:

S1CCNC(=O)C1CC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H17N3O3S/c1-9(18)16-10-2-4-11(5-3-10)17-13(19)8-12-14(20)15-6-7-21-12/h2-5,12H,6-8H2,1H3,(H,15,20)(H,16,18)(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2557 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -2.99163	SlogP: 1.2052	Reactive groups: 0

Topological Properties
Globularity: 0.0428568	Sterimol/B1: 2.97239	Sterimol/B2: 3.29284	Sterimol/B3: 3.99941
Sterimol/B4: 5.04492	Sterimol/L: 17.816

Surface and Volume Properties
Accessible surface: 541.016	Positive charged surface: 361.945	Negative charged surface: 179.072	Volume: 278
Hydrophobic surface: 361.562	Hydrophilic surface: 179.454

Pharmacophoric Properties
Hydrogen bond donors: 3	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.