MMsINC Database Search


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MMsINC code: MMs01217221

Type: Neutral
Formula: C₁₈H₂₄N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N(CC)CC)C

InChI:

InChI=1/C18H24N4O2S/c1-4-22(5-2)16-10-12(3)19-18(21-16)25-11-14-8-9-15(24-14)17(23)20-13-6-7-13/h8-10,13H,4-7,11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5809 kcal/mol

Physical Properties
Molecular Weight: 360.482 g/mol	logS: -5.48826	SlogP: 3.67512	Reactive groups: 0

Topological Properties
Globularity: 0.100005	Sterimol/B1: 2.17753	Sterimol/B2: 4.12604	Sterimol/B3: 6.29498
Sterimol/B4: 6.92527	Sterimol/L: 19.1716

Surface and Volume Properties
Accessible surface: 687.945	Positive charged surface: 454.281	Negative charged surface: 233.664	Volume: 358.25
Hydrophobic surface: 467.47	Hydrophilic surface: 220.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.