MMsINC Database Search


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MMsINC code: MMs00967160

Type: Neutral
Formula: C₁₄H₁₆N₄O₃S₂

SMILES:

s1ccnc1NC(=O)C1CCCN(S(=O)(=O)c2cccnc2)C1

InChI:

InChI=1/C14H16N4O3S2/c19-13(17-14-16-6-8-22-14)11-3-2-7-18(10-11)23(20,21)12-4-1-5-15-9-12/h1,4-6,8-9,11H,2-3,7,10H2,(H,16,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2564 kcal/mol

Physical Properties
Molecular Weight: 352.439 g/mol	logS: -1.81696	SlogP: 1.5775	Reactive groups: 0

Topological Properties
Globularity: 0.0483962	Sterimol/B1: 2.56408	Sterimol/B2: 2.90193	Sterimol/B3: 4.37677
Sterimol/B4: 7.70008	Sterimol/L: 17.2054

Surface and Volume Properties
Accessible surface: 555.267	Positive charged surface: 347.174	Negative charged surface: 208.093	Volume: 296.375
Hydrophobic surface: 418.834	Hydrophilic surface: 136.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.