MMsINC Database Search


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MMsINC code: MMs02403222

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S

SMILES:

SCC(NC(=O)CCNC(OCc1ccccc1)=O)C(OC)=O

InChI:

InChI=1/C15H20N2O5S/c1-21-14(19)12(10-23)17-13(18)7-8-16-15(20)22-9-11-5-3-2-4-6-11/h2-6,12,23H,7-10H2,1H3,(H,16,20)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9137 kcal/mol

Physical Properties
Molecular Weight: 340.4 g/mol	logS: -3.05895	SlogP: 1.1569	Reactive groups: 1

Topological Properties
Globularity: 0.0290769	Sterimol/B1: 2.42415	Sterimol/B2: 3.56798	Sterimol/B3: 3.57257
Sterimol/B4: 6.9065	Sterimol/L: 21.3384

Surface and Volume Properties
Accessible surface: 639.126	Positive charged surface: 435.23	Negative charged surface: 203.895	Volume: 311.875
Hydrophobic surface: 462.909	Hydrophilic surface: 176.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.