MMsINC Database Search


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MMsINC code: MMs02645925

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

s1c(cnc1NC(=O)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C12H13N3O2S/c1-8-7-13-12(18-8)15-11(16)14-9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2725 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -3.08719	SlogP: 3.10412	Reactive groups: 0

Topological Properties
Globularity: 0.0175023	Sterimol/B1: 2.66171	Sterimol/B2: 3.22449	Sterimol/B3: 3.39242
Sterimol/B4: 4.26588	Sterimol/L: 17.6201

Surface and Volume Properties
Accessible surface: 491.582	Positive charged surface: 327.897	Negative charged surface: 163.685	Volume: 238.5
Hydrophobic surface: 396.02	Hydrophilic surface: 95.562

Pharmacophoric Properties
Hydrogen bond donors: 2	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.