MMsINC Database Search


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MMsINC code: MMs01211493

Type: Neutral
Formula: C₁₈H₂₄N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)N1CCCC1)c1nc(cc(n1)N(C)C)CC

InChI:

InChI=1/C18H24N4O2S/c1-4-13-11-16(21(2)3)20-18(19-13)25-12-14-7-8-15(24-14)17(23)22-9-5-6-10-22/h7-8,11H,4-6,9-10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7352 kcal/mol

Physical Properties
Molecular Weight: 360.482 g/mol	logS: -4.92962	SlogP: 3.49267	Reactive groups: 0

Topological Properties
Globularity: 0.120171	Sterimol/B1: 2.26621	Sterimol/B2: 5.035	Sterimol/B3: 5.12037
Sterimol/B4: 9.07051	Sterimol/L: 16.5503

Surface and Volume Properties
Accessible surface: 660.046	Positive charged surface: 490.633	Negative charged surface: 169.413	Volume: 352.625
Hydrophobic surface: 533.495	Hydrophilic surface: 126.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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.