MMsINC Database Search


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MMsINC code: MMs01428279

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S

SMILES:

S=C(Nc1ccc(cc1)C(=O)C)N1CC(O)CC1C(=O)N

InChI:

InChI=1/C14H17N3O3S/c1-8(18)9-2-4-10(5-3-9)16-14(21)17-7-11(19)6-12(17)13(15)20/h2-5,11-12,19H,6-7H2,1H3,(H2,15,20)(H,16,21)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.259 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -3.51468	SlogP: 0.5065	Reactive groups: 0

Topological Properties
Globularity: 0.0476554	Sterimol/B1: 2.83262	Sterimol/B2: 3.69432	Sterimol/B3: 4.54095
Sterimol/B4: 5.23476	Sterimol/L: 15.93

Surface and Volume Properties
Accessible surface: 526.142	Positive charged surface: 332.87	Negative charged surface: 193.272	Volume: 276.625
Hydrophobic surface: 303.288	Hydrophilic surface: 222.854

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.