MMsINC Database Search


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MMsINC code: MMs02907687

Type: Neutral
Formula: C₁₄H₁₈N₆O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C14H18N6O3S2/c1-20(2)25(22,23)10-5-3-9(4-6-10)17-13(21)8-24-14-18-11(15)7-12(16)19-14/h3-7H,8H2,1-2H3,(H,17,21)(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0696 kcal/mol

Physical Properties
Molecular Weight: 382.469 g/mol	logS: -3.88515	SlogP: 0.6221	Reactive groups: 0

Topological Properties
Globularity: 0.0283406	Sterimol/B1: 3.18069	Sterimol/B2: 3.38585	Sterimol/B3: 4.37719
Sterimol/B4: 5.28898	Sterimol/L: 19.8581

Surface and Volume Properties
Accessible surface: 623.857	Positive charged surface: 411.759	Negative charged surface: 212.098	Volume: 325.75
Hydrophobic surface: 308.901	Hydrophilic surface: 314.956

Pharmacophoric Properties
Hydrogen bond donors: 3	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.