MMsINC Database Search


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MMsINC code: MMs00132749

Type: Neutral
Formula: C₁₄H₁₅N₃OS

SMILES:

S(CC(=O)Nc1ccccc1C)c1nc(ccn1)C

InChI:

InChI=1/C14H15N3OS/c1-10-5-3-4-6-12(10)17-13(18)9-19-14-15-8-7-11(2)16-14/h3-8H,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9231 kcal/mol

Physical Properties
Molecular Weight: 273.36 g/mol	logS: -4.38117	SlogP: 2.82424	Reactive groups: 0

Topological Properties
Globularity: 0.012411	Sterimol/B1: 2.0148	Sterimol/B2: 2.2551	Sterimol/B3: 2.95005
Sterimol/B4: 6.71703	Sterimol/L: 17.3493

Surface and Volume Properties
Accessible surface: 526.172	Positive charged surface: 327.709	Negative charged surface: 198.463	Volume: 261
Hydrophobic surface: 430.414	Hydrophilic surface: 95.758

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.