MMsINC Database Search


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MMsINC code: MMs02169114

Type: Neutral
Formula: C₁₆H₂₃N₅O₂S

SMILES:

S(=O)(=O)(NCc1ccc(N2CCN(CC2)C)cc1)c1ncn(c1)C

InChI:

InChI=1/C16H23N5O2S/c1-19-7-9-21(10-8-19)15-5-3-14(4-6-15)11-18-24(22,23)16-12-20(2)13-17-16/h3-6,12-13,18H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.517 kcal/mol

Physical Properties
Molecular Weight: 349.459 g/mol	logS: -1.77439	SlogP: 1.276	Reactive groups: 0

Topological Properties
Globularity: 0.0209807	Sterimol/B1: 2.62947	Sterimol/B2: 3.10232	Sterimol/B3: 3.37161
Sterimol/B4: 5.70516	Sterimol/L: 20.2501

Surface and Volume Properties
Accessible surface: 614.687	Positive charged surface: 468.259	Negative charged surface: 146.428	Volume: 326.875
Hydrophobic surface: 487.623	Hydrophilic surface: 127.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02169115
MAYBRIDGE-ZINC04337842