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MMsINC code: MMs01067069

Type: Neutral
Formula: C₁₇H₂₅N₃O₂S₂

SMILES:

S1CC(N(C(=O)CC)C12CCN(CC2)C)C(=O)NCc1sccc1

InChI:

InChI=1/C17H25N3O2S2/c1-3-15(21)20-14(16(22)18-11-13-5-4-10-23-13)12-24-17(20)6-8-19(2)9-7-17/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,18,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=225.409 kcal/mol

Physical Properties
Molecular Weight: 367.538 g/mol	logS: -3.26034	SlogP: 2.4066	Reactive groups: 0

Topological Properties
Globularity: 0.0910708	Sterimol/B1: 2.01339	Sterimol/B2: 3.10066	Sterimol/B3: 4.41594
Sterimol/B4: 8.27554	Sterimol/L: 16.3932

Surface and Volume Properties
Accessible surface: 583.682	Positive charged surface: 392.738	Negative charged surface: 190.944	Volume: 338.5
Hydrophobic surface: 488.409	Hydrophilic surface: 95.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01067070
CHEMDIV-ZINC06943574