MMsINC Database Search


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MMsINC code: MMs01569378

Type: Neutral
Formula: C₁₈H₂₄N₄O₃S

SMILES:

S(C(C(C)C)C(=O)NC(=O)N)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C18H24N4O3S/c1-5-11(4)22-16(24)12-8-6-7-9-13(12)20-18(22)26-14(10(2)3)15(23)21-17(19)25/h6-11,14H,5H2,1-4H3,(H3,19,21,23,25)/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5562 kcal/mol

Physical Properties
Molecular Weight: 376.481 g/mol	logS: -5.22733	SlogP: 2.8811	Reactive groups: 0

Topological Properties
Globularity: 0.18311	Sterimol/B1: 2.50053	Sterimol/B2: 2.84299	Sterimol/B3: 5.94417
Sterimol/B4: 9.15232	Sterimol/L: 12.325

Surface and Volume Properties
Accessible surface: 599.498	Positive charged surface: 383.319	Negative charged surface: 216.18	Volume: 349.125
Hydrophobic surface: 372.601	Hydrophilic surface: 226.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.