MMsINC Database Search


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MMsINC code: MMs00341984

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S1C(CC(=O)Nc2ccc(cc2)C(OCC)=O)C(=O)N(CC=C)C1=O

InChI:

InChI=1/C17H18N2O5S/c1-3-9-19-15(21)13(25-17(19)23)10-14(20)18-12-7-5-11(6-8-12)16(22)24-4-2/h3,5-8,13H,1,4,9-10H2,2H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4098 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -4.32463	SlogP: 2.4419	Reactive groups: 0

Topological Properties
Globularity: 0.0278837	Sterimol/B1: 3.50105	Sterimol/B2: 3.52642	Sterimol/B3: 4.28548
Sterimol/B4: 4.41608	Sterimol/L: 22.0688

Surface and Volume Properties
Accessible surface: 639.767	Positive charged surface: 372.175	Negative charged surface: 267.592	Volume: 329.125
Hydrophobic surface: 377.865	Hydrophilic surface: 261.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.