MMsINC Database Search


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MMsINC code: MMs01079072

Type: Ionized
Formula: C₁₇H₁₄NO₃S-

SMILES:

S(=O)(=O)([O-])c1c2c(cccc2Nc2ccc(cc2)C)ccc1

InChI:

InChI=1/C17H15NO3S/c1-12-8-10-14(11-9-12)18-15-6-2-4-13-5-3-7-16(17(13)15)22(19,20)21/h2-11,18H,1H3,(H,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9958 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -5.47859	SlogP: 3.79592	Reactive groups: 0

Topological Properties
Globularity: 0.048529	Sterimol/B1: 2.66088	Sterimol/B2: 3.58517	Sterimol/B3: 5.24414
Sterimol/B4: 5.79687	Sterimol/L: 15.3673

Surface and Volume Properties
Accessible surface: 510.589	Positive charged surface: 237.866	Negative charged surface: 263.407	Volume: 282.5
Hydrophobic surface: 420.02	Hydrophilic surface: 90.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01079071
CHEMSTAR-ZINC01712810