MMsINC Database Search


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MMsINC code: MMs01731217

Type: Neutral
Formula: C₁₄H₁₇N₃OS

SMILES:

S(C)c1nc(N)c(cn1)Cc1ccc(OCC)cc1

InChI:

InChI=1/C14H17N3OS/c1-3-18-12-6-4-10(5-7-12)8-11-9-16-14(19-2)17-13(11)15/h4-7,9H,3,8H2,1-2H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4779 kcal/mol

Physical Properties
Molecular Weight: 275.376 g/mol	logS: -4.12354	SlogP: 2.77017	Reactive groups: 0

Topological Properties
Globularity: 0.116787	Sterimol/B1: 2.95586	Sterimol/B2: 3.27142	Sterimol/B3: 4.97684
Sterimol/B4: 5.63504	Sterimol/L: 16.3388

Surface and Volume Properties
Accessible surface: 528.014	Positive charged surface: 343.737	Negative charged surface: 184.277	Volume: 265.25
Hydrophobic surface: 370.882	Hydrophilic surface: 157.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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.