MMsINC Database Search


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MMsINC code: MMs01217489

Type: Neutral
Formula: C₁₈H₂₆N₄O₃S

SMILES:

S(Cc1oc(cc1)C(=O)NCCOC)c1nc(cc(n1)N(CC)CC)C

InChI:

InChI=1/C18H26N4O3S/c1-5-22(6-2)16-11-13(3)20-18(21-16)26-12-14-7-8-15(25-14)17(23)19-9-10-24-4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1079 kcal/mol

Physical Properties
Molecular Weight: 378.497 g/mol	logS: -5.07852	SlogP: 3.15912	Reactive groups: 0

Topological Properties
Globularity: 0.102743	Sterimol/B1: 3.87791	Sterimol/B2: 4.45822	Sterimol/B3: 6.44065
Sterimol/B4: 7.66202	Sterimol/L: 18.5398

Surface and Volume Properties
Accessible surface: 719.843	Positive charged surface: 521.443	Negative charged surface: 198.399	Volume: 370.125
Hydrophobic surface: 536.808	Hydrophilic surface: 183.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.