MMsINC Database Search


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MMsINC code: MMs02211227

Type: Ionized
Formula: C₁₈H₁₄NO₆S-

SMILES:

S(=O)(=O)([O-])C(C(=O)Nc1c2c(ccc1)C(=O)c1c(cccc1)C2=O)(C)C

InChI:

InChI=1/C18H15NO6S/c1-18(2,26(23,24)25)17(22)19-13-9-5-8-12-14(13)16(21)11-7-4-3-6-10(11)15(12)20/h3-9H,1-2H3,(H,19,22)(H,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.421 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.83358	SlogP: 1.7243	Reactive groups: 0

Topological Properties
Globularity: 0.0449934	Sterimol/B1: 2.39305	Sterimol/B2: 3.90164	Sterimol/B3: 4.91572
Sterimol/B4: 7.6974	Sterimol/L: 15.6545

Surface and Volume Properties
Accessible surface: 553.753	Positive charged surface: 262.799	Negative charged surface: 290.954	Volume: 312.5
Hydrophobic surface: 354.915	Hydrophilic surface: 198.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02211226
NANOSIN-ZINC04747367