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MMsINC code: MMs01647297

Type: Ionized
Formula: C₁₆H₁₈N₅O₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc(C(=O)N2CCN(CC2)c2ncccn2)c(OC)cc1

InChI:

InChI=1/C16H18N5O4S/c1-25-14-4-3-12(26(17,23)24)11-13(14)15(22)20-7-9-21(10-8-20)16-18-5-2-6-19-16/h2-6,11H,7-10H2,1H3,(H-,17,23,24)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8402 kcal/mol

Physical Properties
Molecular Weight: 376.417 g/mol	logS: -3.10159	SlogP: 0.4192	Reactive groups: 0

Topological Properties
Globularity: 0.121064	Sterimol/B1: 1.98143	Sterimol/B2: 3.60787	Sterimol/B3: 5.24811
Sterimol/B4: 8.14823	Sterimol/L: 17.5801

Surface and Volume Properties
Accessible surface: 604.578	Positive charged surface: 404.424	Negative charged surface: 200.153	Volume: 327.5
Hydrophobic surface: 429.685	Hydrophilic surface: 174.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs01647296
ENAMINE-ZINC05938265