MMsINC Database Search


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MMsINC code: MMs00175749

Type: Neutral
Formula: C₁₈H₂₁N₅OS

SMILES:

S(Cc1onc(n1)-c1ccccc1)c1nnc(n1C)C1CCCCC1

InChI:

InChI=1/C18H21N5OS/c1-23-17(14-10-6-3-7-11-14)20-21-18(23)25-12-15-19-16(22-24-15)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.359 kcal/mol

Physical Properties
Molecular Weight: 355.466 g/mol	logS: -6.90673	SlogP: 4.8307	Reactive groups: 0

Topological Properties
Globularity: 0.0329348	Sterimol/B1: 1.969	Sterimol/B2: 3.87993	Sterimol/B3: 4.51154
Sterimol/B4: 5.42961	Sterimol/L: 21.2576

Surface and Volume Properties
Accessible surface: 633.829	Positive charged surface: 401.967	Negative charged surface: 231.862	Volume: 337.5
Hydrophobic surface: 508.905	Hydrophilic surface: 124.924

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.