MMsINC Database Search


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MMsINC code: MMs00159145

Type: Neutral
Formula: C₁₈H₂₁N₅O₂S

SMILES:

S(CC(=O)N(CC)CC)c1nnc(n1Cc1occc1)-c1ccncc1

InChI:

InChI=1/C18H21N5O2S/c1-3-22(4-2)16(24)13-26-18-21-20-17(14-7-9-19-10-8-14)23(18)12-15-6-5-11-25-15/h5-11H,3-4,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4721 kcal/mol

Physical Properties
Molecular Weight: 371.465 g/mol	logS: -5.16852	SlogP: 3.2083	Reactive groups: 0

Topological Properties
Globularity: 0.0357451	Sterimol/B1: 2.44947	Sterimol/B2: 4.26808	Sterimol/B3: 4.66833
Sterimol/B4: 6.94564	Sterimol/L: 17.2082

Surface and Volume Properties
Accessible surface: 634.801	Positive charged surface: 397.635	Negative charged surface: 237.166	Volume: 348.25
Hydrophobic surface: 466.765	Hydrophilic surface: 168.036

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.