MMsINC Database Search


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MMsINC code: MMs00383060

Type: Neutral
Formula: C₁₅H₂₂N₄O₂S

SMILES:

S(CC(=O)N(CC)CC)c1nc2cccnc2n1CCOC

InChI:

InChI=1/C15H22N4O2S/c1-4-18(5-2)13(20)11-22-15-17-12-7-6-8-16-14(12)19(15)9-10-21-3/h6-8H,4-5,9-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7649 kcal/mol

Physical Properties
Molecular Weight: 322.433 g/mol	logS: -4.16429	SlogP: 2.3046	Reactive groups: 0

Topological Properties
Globularity: 0.0466515	Sterimol/B1: 2.31907	Sterimol/B2: 4.31369	Sterimol/B3: 4.4607
Sterimol/B4: 8.26413	Sterimol/L: 15.0922

Surface and Volume Properties
Accessible surface: 604.927	Positive charged surface: 453.195	Negative charged surface: 151.732	Volume: 313.625
Hydrophobic surface: 468.946	Hydrophilic surface: 135.981

Pharmacophoric Properties
Hydrogen bond donors: 0	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.