MMsINC Database Search


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MMsINC code: MMs03424261

Type: Neutral
Formula: C₁₄H₁₇N₃OS

SMILES:

S=C(N(Cc1cccnc1)Cc1occc1)NCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6537 kcal/mol

Physical Properties
Molecular Weight: 275.376 g/mol	logS: -3.30836	SlogP: 3.104	Reactive groups: 0

Topological Properties
Globularity: 0.117249	Sterimol/B1: 2.42297	Sterimol/B2: 2.49591	Sterimol/B3: 5.02599
Sterimol/B4: 9.18582	Sterimol/L: 13.197

Surface and Volume Properties
Accessible surface: 508.601	Positive charged surface: 316.289	Negative charged surface: 192.313	Volume: 270.5
Hydrophobic surface: 404.735	Hydrophilic surface: 103.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.