MMsINC Database Search


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MMsINC code: MMs03414044

Type: Neutral
Formula: C₁₄H₁₇N₃OS

SMILES:

S(C(CC)C)C=1NC(=O)C=C(N=1)Cc1ncccc1

InChI:

InChI=1/C14H17N3OS/c1-3-10(2)19-14-16-12(9-13(18)17-14)8-11-6-4-5-7-15-11/h4-7,9-10H,3,8H2,1-2H3,(H,16,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2562 kcal/mol

Physical Properties
Molecular Weight: 275.376 g/mol	logS: -3.59358	SlogP: 2.52547	Reactive groups: 0

Topological Properties
Globularity: 0.119585	Sterimol/B1: 3.32432	Sterimol/B2: 3.74733	Sterimol/B3: 4.38057
Sterimol/B4: 7.00504	Sterimol/L: 13.6296

Surface and Volume Properties
Accessible surface: 500.226	Positive charged surface: 337.946	Negative charged surface: 162.28	Volume: 268.375
Hydrophobic surface: 351.566	Hydrophilic surface: 148.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.