MMsINC Database Search


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MMsINC code: MMs00117020

Type: Neutral
Formula: C₁₄H₁₅N₃S₂

SMILES:

s1c2CCCCc2nc1NC(=S)Nc1ccccc1

InChI:

InChI=1/C14H15N3S2/c18-13(15-10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)19-14/h1-3,6-7H,4-5,8-9H2,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.328 kcal/mol

Physical Properties
Molecular Weight: 289.427 g/mol	logS: -4.86834	SlogP: 3.83074	Reactive groups: 0

Topological Properties
Globularity: 0.0281211	Sterimol/B1: 2.88853	Sterimol/B2: 2.95996	Sterimol/B3: 3.04899
Sterimol/B4: 4.63613	Sterimol/L: 16.5723

Surface and Volume Properties
Accessible surface: 505.236	Positive charged surface: 329.154	Negative charged surface: 176.083	Volume: 264.125
Hydrophobic surface: 393.325	Hydrophilic surface: 111.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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.