MMsINC Database Search


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MMsINC code: MMs03128210

Type: Neutral
Formula: C₁₅H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)CCCC)c1ccc(N)cc1

InChI:

InChI=1/C15H20N4O2S/c1-3-4-5-13-10-11(2)17-15(18-13)19-22(20,21)14-8-6-12(16)7-9-14/h6-10H,3-5,16H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.39374 kcal/mol

Physical Properties
Molecular Weight: 320.417 g/mol	logS: -4.13119	SlogP: 2.51059	Reactive groups: 0

Topological Properties
Globularity: 0.127212	Sterimol/B1: 3.18416	Sterimol/B2: 4.14576	Sterimol/B3: 4.99032
Sterimol/B4: 6.95412	Sterimol/L: 16.359

Surface and Volume Properties
Accessible surface: 568.764	Positive charged surface: 365.622	Negative charged surface: 203.143	Volume: 299
Hydrophobic surface: 382.991	Hydrophilic surface: 185.773

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.