MMsINC Database Search


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MMsINC code: MMs02520752

Type: Neutral
Formula: C₁₄H₁₇N₃OS

SMILES:

s1cccc1C(=O)NCC(N(C)C)c1cccnc1

InChI:

InChI=1/C14H17N3OS/c1-17(2)12(11-5-3-7-15-9-11)10-16-14(18)13-6-4-8-19-13/h3-9,12H,10H2,1-2H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6815 kcal/mol

Physical Properties
Molecular Weight: 275.376 g/mol	logS: -1.74533	SlogP: 2.2713	Reactive groups: 0

Topological Properties
Globularity: 0.103214	Sterimol/B1: 2.01482	Sterimol/B2: 3.41917	Sterimol/B3: 5.0887
Sterimol/B4: 5.18777	Sterimol/L: 15.9784

Surface and Volume Properties
Accessible surface: 505.46	Positive charged surface: 319.46	Negative charged surface: 186	Volume: 265.375
Hydrophobic surface: 450.346	Hydrophilic surface: 55.114

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

MMs02520753
NIH-ZINC00245581