MMsINC Database Search


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MMsINC code: MMs00935187

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S1(=O)CC(=O)N(c2cc(ccc12)C(=O)NC1CC1)C

InChI:

InChI=1/C13H14N2O3S/c1-15-10-6-8(13(17)14-9-3-4-9)2-5-11(10)19(18)7-12(15)16/h2,5-6,9H,3-4,7H2,1H3,(H,14,17)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8142 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -2.6185	SlogP: 0.6628	Reactive groups: 0

Topological Properties
Globularity: 0.0381096	Sterimol/B1: 2.06687	Sterimol/B2: 3.06644	Sterimol/B3: 3.5933
Sterimol/B4: 6.86668	Sterimol/L: 14.7532

Surface and Volume Properties
Accessible surface: 490.321	Positive charged surface: 316.145	Negative charged surface: 174.176	Volume: 248.25
Hydrophobic surface: 308.949	Hydrophilic surface: 181.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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.