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MMsINC code: MMs00398150

Type: Neutral
Formula: C₁₈H₂₆N₄O₂S

SMILES:

S=C(NCC)N1CCN(CC1)C(=O)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C18H26N4O2S/c1-3-19-18(25)22-11-9-21(10-12-22)17(24)16(20-14(2)23)13-15-7-5-4-6-8-15/h4-8,16H,3,9-13H2,1-2H3,(H,19,25)(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.191 kcal/mol

Physical Properties
Molecular Weight: 362.498 g/mol	logS: -3.50385	SlogP: 0.77237	Reactive groups: 0

Topological Properties
Globularity: 0.037079	Sterimol/B1: 2.62648	Sterimol/B2: 3.86748	Sterimol/B3: 5.60365
Sterimol/B4: 5.95751	Sterimol/L: 18.1318

Surface and Volume Properties
Accessible surface: 624.996	Positive charged surface: 407.708	Negative charged surface: 217.287	Volume: 353.25
Hydrophobic surface: 478.521	Hydrophilic surface: 146.475

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.