MMsINC Database Search


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MMsINC code: MMs01400504

Type: Neutral
Formula: C₁₆H₂₁NO₅S₂

SMILES:

S(CC(OCC(=O)NC1CCS(=O)(=O)C1)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H21NO5S2/c1-11-3-4-14(7-12(11)2)23-9-16(19)22-8-15(18)17-13-5-6-24(20,21)10-13/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7806 kcal/mol

Physical Properties
Molecular Weight: 371.478 g/mol	logS: -4.39664	SlogP: 1.24204	Reactive groups: 1

Topological Properties
Globularity: 0.0171543	Sterimol/B1: 2.53966	Sterimol/B2: 3.193	Sterimol/B3: 3.95224
Sterimol/B4: 5.83234	Sterimol/L: 20.8418

Surface and Volume Properties
Accessible surface: 641.766	Positive charged surface: 365.545	Negative charged surface: 276.221	Volume: 329.125
Hydrophobic surface: 444.462	Hydrophilic surface: 197.304

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.