MMsINC Database Search


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MMsINC code: MMs02715206

Type: Neutral
Formula: C₁₅H₁₉N₅O₃S₂

SMILES:

S(C)c1nc(NS(=O)(=O)c2ccc(N)cc2)c(N2CCOCC2)cn1

InChI:

InChI=1/C15H19N5O3S2/c1-24-15-17-10-13(20-6-8-23-9-7-20)14(18-15)19-25(21,22)12-4-2-11(16)3-5-12/h2-5,10H,6-9,16H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.023 kcal/mol

Physical Properties
Molecular Weight: 381.481 g/mol	logS: -3.82375	SlogP: 1.4181	Reactive groups: 0

Topological Properties
Globularity: 0.152791	Sterimol/B1: 2.34185	Sterimol/B2: 3.89979	Sterimol/B3: 5.20546
Sterimol/B4: 9.81334	Sterimol/L: 14.913

Surface and Volume Properties
Accessible surface: 589.927	Positive charged surface: 393.35	Negative charged surface: 196.577	Volume: 327.25
Hydrophobic surface: 382.347	Hydrophilic surface: 207.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.