MMsINC Database Search


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MMsINC code: MMs03530107

Type: Ionized
Formula: C₁₈H₁₈NO₃S₃-

SMILES:

S\1c2c(N(CCCS(=O)(=O)[O-])/C/1=C\C(=S)CC)c1c(cc2)cccc1

InChI:

InChI=1/C18H19NO3S3/c1-2-14(23)12-17-19(10-5-11-25(20,21)22)18-15-7-4-3-6-13(15)8-9-16(18)24-17/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,20,21,22)/p-1/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.864 kcal/mol

Physical Properties
Molecular Weight: 392.544 g/mol	logS: -6.47963	SlogP: 4.3085	Reactive groups: 0

Topological Properties
Globularity: 0.365264	Sterimol/B1: 2.85433	Sterimol/B2: 3.24991	Sterimol/B3: 7.16296
Sterimol/B4: 7.56032	Sterimol/L: 14.0211

Surface and Volume Properties
Accessible surface: 595.463	Positive charged surface: 248.525	Negative charged surface: 341.85	Volume: 344.75
Hydrophobic surface: 352.96	Hydrophilic surface: 242.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03530106
PUBCHEM-ZINC06077410