MMsINC Database Search


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MMsINC code: MMs03579616

Type: Ionized
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S(=O)([O-])(=[NH])c1cc2[nH]c([n+](c2cc1)CCCC)COc1ccccc1C#N

InChI:

InChI=1/C19H19N4O3S/c1-2-3-10-23-17-9-8-15(27(21,24)25)11-16(17)22-19(23)13-26-18-7-5-4-6-14(18)12-20/h4-9,11H,2-3,10,13H2,1H3,(H-,21,24,25)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7591 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -4.97043	SlogP: 3.21058	Reactive groups: 0

Topological Properties
Globularity: 0.0498854	Sterimol/B1: 2.15353	Sterimol/B2: 2.52709	Sterimol/B3: 4.23268
Sterimol/B4: 11.5991	Sterimol/L: 17.2991

Surface and Volume Properties
Accessible surface: 661.157	Positive charged surface: 371.722	Negative charged surface: 289.435	Volume: 353.5
Hydrophobic surface: 420.3	Hydrophilic surface: 240.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 2
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:

MMs03579615
PUBCHEM-ZINC06172881