MMsINC Database Search


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MMsINC code: MMs03921388

Type: Neutral
Formula: C₁₅H₁₉N₅O₂S₂

SMILES:

S(C)c1nc(NS(=O)(=O)c2ccc(N)cc2)c(N2CCCC2)cn1

InChI:

InChI=1/C15H19N5O2S2/c1-23-15-17-10-13(20-8-2-3-9-20)14(18-15)19-24(21,22)12-6-4-11(16)5-7-12/h4-7,10H,2-3,8-9,16H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0287 kcal/mol

Physical Properties
Molecular Weight: 365.482 g/mol	logS: -4.08465	SlogP: 2.1817	Reactive groups: 0

Topological Properties
Globularity: 0.150122	Sterimol/B1: 2.41099	Sterimol/B2: 3.66628	Sterimol/B3: 5.02841
Sterimol/B4: 9.61187	Sterimol/L: 14.9522

Surface and Volume Properties
Accessible surface: 582.024	Positive charged surface: 375.473	Negative charged surface: 206.551	Volume: 320.125
Hydrophobic surface: 378.914	Hydrophilic surface: 203.11

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.