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MMsINC code: MMs03286995

Type: Ionized
Formula: C₁₇H₁₅N₂O₂S-

SMILES:

[S-]CC([NH2+]Cc1c2c(nc3c1cccc3)cccc2)C(=O)[O-]

InChI:

InChI=1/C17H16N2O2S/c20-17(21)16(10-22)18-9-13-11-5-1-3-7-14(11)19-15-8-4-2-6-12(13)15/h1-8,16,18,22H,9-10H2,(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8277 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.91476	SlogP: 0.3832	Reactive groups: 0

Topological Properties
Globularity: 0.0655717	Sterimol/B1: 2.53135	Sterimol/B2: 3.00193	Sterimol/B3: 3.84975
Sterimol/B4: 9.80358	Sterimol/L: 13.0502

Surface and Volume Properties
Accessible surface: 519.721	Positive charged surface: 250.644	Negative charged surface: 258.613	Volume: 290
Hydrophobic surface: 354.753	Hydrophilic surface: 164.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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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Parent related molecule:

MMs03286994
PUBCHEM-ZINC05497603