MMsINC Database Search


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MMsINC code: MMs02659453

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S=C(Nc1ccc(cc1)C(OCC)=O)NC(=O)CC(C)C

InChI:

InChI=1/C15H20N2O3S/c1-4-20-14(19)11-5-7-12(8-6-11)16-15(21)17-13(18)9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.971 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -4.99897	SlogP: 2.7224	Reactive groups: 0

Topological Properties
Globularity: 0.0289894	Sterimol/B1: 2.75441	Sterimol/B2: 3.63104	Sterimol/B3: 3.93216
Sterimol/B4: 4.01061	Sterimol/L: 20.394

Surface and Volume Properties
Accessible surface: 578.04	Positive charged surface: 379.081	Negative charged surface: 198.959	Volume: 296.75
Hydrophobic surface: 373.845	Hydrophilic surface: 204.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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.