MMsINC Database Search


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MMsINC code: MMs02593147

Type: Neutral
Formula: C₁₇H₁₉NO₅S₂

SMILES:

S1\C(=C\c2cc(OC)c(O)cc2)\C(=O)N(C(CCCC)C(O)=O)C1=S

InChI:

InChI=1/C17H19NO5S2/c1-3-4-5-11(16(21)22)18-15(20)14(25-17(18)24)9-10-6-7-12(19)13(8-10)23-2/h6-9,11,19H,3-5H2,1-2H3,(H,21,22)/b14-9-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.22 kcal/mol

Physical Properties
Molecular Weight: 381.473 g/mol	logS: -5.48164	SlogP: 3.2454	Reactive groups: 0

Topological Properties
Globularity: 0.138581	Sterimol/B1: 2.39679	Sterimol/B2: 2.56201	Sterimol/B3: 6.51378
Sterimol/B4: 8.22958	Sterimol/L: 15.3091

Surface and Volume Properties
Accessible surface: 608.377	Positive charged surface: 361.24	Negative charged surface: 247.136	Volume: 334.625
Hydrophobic surface: 347.377	Hydrophilic surface: 261

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02593148
OTAVA-ZINC05372051