MMsINC Database Search


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MMsINC code: MMs00132756

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1nc(ccn1)C

InChI:

InChI=1/C15H17N3O2S/c1-3-20-13-6-4-12(5-7-13)18-14(19)10-21-15-16-9-8-11(2)17-15/h4-9H,3,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6631 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -4.59829	SlogP: 2.91452	Reactive groups: 0

Topological Properties
Globularity: 0.0106744	Sterimol/B1: 2.59544	Sterimol/B2: 2.90825	Sterimol/B3: 3.2421
Sterimol/B4: 4.61899	Sterimol/L: 20.7704

Surface and Volume Properties
Accessible surface: 584.649	Positive charged surface: 385.119	Negative charged surface: 199.53	Volume: 288.625
Hydrophobic surface: 447.729	Hydrophilic surface: 136.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.