MMsINC Database Search


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MMsINC code: MMs02131180

Type: Neutral
Formula: C₁₄H₂₁N₃O₂S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=S)N(C)C)cc1

InChI:

InChI=1/C14H21N3O2S2/c1-16(2)14(20)15-12-6-8-13(9-7-12)21(18,19)17-10-4-3-5-11-17/h6-9H,3-5,10-11H2,1-2H3,(H,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4471 kcal/mol

Physical Properties
Molecular Weight: 327.473 g/mol	logS: -3.44349	SlogP: 2.1196	Reactive groups: 0

Topological Properties
Globularity: 0.0541347	Sterimol/B1: 3.05758	Sterimol/B2: 3.64898	Sterimol/B3: 4.26794
Sterimol/B4: 4.8761	Sterimol/L: 17.288

Surface and Volume Properties
Accessible surface: 553.568	Positive charged surface: 384.005	Negative charged surface: 169.564	Volume: 298.625
Hydrophobic surface: 439.973	Hydrophilic surface: 113.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.