MMsINC Database Search


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MMsINC code: MMs01505807

Type: Neutral
Formula: C₁₈H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CN1C(=O)C(NC1=O)(C)C)\C=C\c1ccccc1

InChI:

InChI=1/C18H24N4O4S/c1-18(2)16(23)22(17(24)19-18)14-20-9-11-21(12-10-20)27(25,26)13-8-15-6-4-3-5-7-15/h3-8,13H,9-12,14H2,1-2H3,(H,19,24)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8404 kcal/mol

Physical Properties
Molecular Weight: 392.48 g/mol	logS: -2.36565	SlogP: 0.8926	Reactive groups: 0

Topological Properties
Globularity: 0.110435	Sterimol/B1: 2.40422	Sterimol/B2: 3.88011	Sterimol/B3: 4.79831
Sterimol/B4: 7.93582	Sterimol/L: 16.9043

Surface and Volume Properties
Accessible surface: 640.803	Positive charged surface: 394.398	Negative charged surface: 246.405	Volume: 357.5
Hydrophobic surface: 445.318	Hydrophilic surface: 195.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.