MMsINC Database Search


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MMsINC code: MMs00834390

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

s1c2CC(CCc2c2c1ncnc2Nc1ccc(OC)cc1)C

InChI:

InChI=1/C18H19N3OS/c1-11-3-8-14-15(9-11)23-18-16(14)17(19-10-20-18)21-12-4-6-13(22-2)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2503 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -6.13866	SlogP: 4.56824	Reactive groups: 0

Topological Properties
Globularity: 0.0167811	Sterimol/B1: 2.78234	Sterimol/B2: 3.17247	Sterimol/B3: 3.21304
Sterimol/B4: 7.1736	Sterimol/L: 17.6783

Surface and Volume Properties
Accessible surface: 562.593	Positive charged surface: 383.073	Negative charged surface: 173.779	Volume: 307.125
Hydrophobic surface: 461.486	Hydrophilic surface: 101.107

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: no related molecules available.