MMsINC Database Search


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MMsINC code: MMs03451636

Type: Neutral
Formula: C₁₄H₁₇N₃O₄S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c(NCCNC(=O)CN)ccc2

InChI:

InChI=1/C14H17N3O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9,15H2,(H,17,18)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4664 kcal/mol

Physical Properties
Molecular Weight: 323.373 g/mol	logS: -2.97322	SlogP: 0.0076	Reactive groups: 0

Topological Properties
Globularity: 0.0109467	Sterimol/B1: 2.56519	Sterimol/B2: 2.60615	Sterimol/B3: 3.18872
Sterimol/B4: 7.42154	Sterimol/L: 19.0893

Surface and Volume Properties
Accessible surface: 551.341	Positive charged surface: 321.202	Negative charged surface: 219.068	Volume: 281.25
Hydrophobic surface: 314.122	Hydrophilic surface: 237.219

Pharmacophoric Properties
Hydrogen bond donors: 6	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.