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MMsINC code: MMs01750849

Type: Neutral
Formula: C₁₂H₁₇N₃O₃S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)N2CCC(O)CC2)cc1

InChI:

InChI=1/C12H17N3O3S2/c13-20(17,18)11-3-1-9(2-4-11)14-12(19)15-7-5-10(16)6-8-15/h1-4,10,16H,5-8H2,(H,14,19)(H2,13,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1051 kcal/mol

Physical Properties
Molecular Weight: 315.418 g/mol	logS: -3.35223	SlogP: 0.4875	Reactive groups: 0

Topological Properties
Globularity: 0.0444601	Sterimol/B1: 3.02352	Sterimol/B2: 3.50886	Sterimol/B3: 3.93016
Sterimol/B4: 4.56485	Sterimol/L: 16.6072

Surface and Volume Properties
Accessible surface: 521.653	Positive charged surface: 315.153	Negative charged surface: 206.501	Volume: 268.75
Hydrophobic surface: 281.252	Hydrophilic surface: 240.401

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01750850
IBS-ZINC00540852