MMsINC Database Search


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MMsINC code: MMs01988535

Type: Neutral
Formula: C₁₁H₁₆N₄O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC(=O)NN

InChI:

InChI=1/C11H16N4O4S/c1-15(2)20(18,19)9-5-3-8(4-6-9)11(17)13-7-10(16)14-12/h3-6H,7,12H2,1-2H3,(H,13,17)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3631 kcal/mol

Physical Properties
Molecular Weight: 300.339 g/mol	logS: -1.70306	SlogP: -1.3434	Reactive groups: 0

Topological Properties
Globularity: 0.0396371	Sterimol/B1: 2.08366	Sterimol/B2: 3.06016	Sterimol/B3: 4.44189
Sterimol/B4: 6.46463	Sterimol/L: 17.2129

Surface and Volume Properties
Accessible surface: 525.453	Positive charged surface: 343.5	Negative charged surface: 181.953	Volume: 258.125
Hydrophobic surface: 285.824	Hydrophilic surface: 239.629

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.