MMsINC Database Search


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MMsINC code: MMs02687765

Type: Ionized
Formula: C₁₅H₁₆N₃O₂S-

SMILES:

S=C(Nn1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C)N

InChI:

InChI=1/C15H17N3O2S/c1-10-2-4-11(5-3-10)13-8-6-12(7-9-14(19)20)18(13)17-15(16)21/h2-6,8H,7,9H2,1H3,(H,19,20)(H3,16,17,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.30739 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -4.00257	SlogP: 0.93309	Reactive groups: 0

Topological Properties
Globularity: 0.0890769	Sterimol/B1: 3.64237	Sterimol/B2: 4.50823	Sterimol/B3: 4.73893
Sterimol/B4: 5.24278	Sterimol/L: 15.8922

Surface and Volume Properties
Accessible surface: 536.391	Positive charged surface: 294.117	Negative charged surface: 242.274	Volume: 287.25
Hydrophobic surface: 315.292	Hydrophilic surface: 221.099

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02687764
PUBCHEM-ZINC00468589