MMsINC Database Search


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MMsINC code: MMs00392534

Type: Neutral
Formula: C₁₈H₂₁N₅O₂S

SMILES:

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

InChI:

InChI=1/C18H21N5O2S/c1-2-3-8-20-16(24)13-26-18-22-21-17(14-6-9-19-10-7-14)23(18)12-15-5-4-11-25-15/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2346 kcal/mol

Physical Properties
Molecular Weight: 371.465 g/mol	logS: -5.66429	SlogP: 3.2562	Reactive groups: 0

Topological Properties
Globularity: 0.0220344	Sterimol/B1: 2.65526	Sterimol/B2: 4.0699	Sterimol/B3: 4.81352
Sterimol/B4: 6.70197	Sterimol/L: 20.5789

Surface and Volume Properties
Accessible surface: 656.324	Positive charged surface: 427.756	Negative charged surface: 228.567	Volume: 350
Hydrophobic surface: 487.852	Hydrophilic surface: 168.472

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.