MMsINC Database Search


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MMsINC code: MMs01560216

Type: Neutral
Formula: C₁₅H₂₃N₃O₂S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=S)N2CCC(CC2)C)ccc1

InChI:

InChI=1/C15H23N3O2S2/c1-12-7-9-18(10-8-12)15(21)16-13-5-4-6-14(11-13)22(19,20)17(2)3/h4-6,11-12H,7-10H2,1-3H3,(H,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4578 kcal/mol

Physical Properties
Molecular Weight: 341.5 g/mol	logS: -3.95871	SlogP: 2.3656	Reactive groups: 0

Topological Properties
Globularity: 0.0852578	Sterimol/B1: 2.83872	Sterimol/B2: 3.36695	Sterimol/B3: 5.82376
Sterimol/B4: 6.05148	Sterimol/L: 17.0762

Surface and Volume Properties
Accessible surface: 573.838	Positive charged surface: 388.603	Negative charged surface: 185.235	Volume: 318.5
Hydrophobic surface: 419.609	Hydrophilic surface: 154.229

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.