MMsINC Database Search


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MMsINC code: MMs00482999

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(CCC(NC(=O)C(N)Cc1ccccc1)C(O)=O)C

InChI:

InChI=1/C14H20N2O3S/c1-20-8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2329 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.47333	SlogP: 0.87887	Reactive groups: 0

Topological Properties
Globularity: 0.0932057	Sterimol/B1: 2.16838	Sterimol/B2: 3.7978	Sterimol/B3: 3.94897
Sterimol/B4: 8.87834	Sterimol/L: 15.3682

Surface and Volume Properties
Accessible surface: 557.102	Positive charged surface: 329.053	Negative charged surface: 228.049	Volume: 285.875
Hydrophobic surface: 358.947	Hydrophilic surface: 198.155

Pharmacophoric Properties
Hydrogen bond donors: 4	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.