MMsINC Database Search


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MMsINC code: MMs03790419

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

S(Cc1cccnc1)C1=NCCN1C(=O)Cc1cc(ccc1)C

InChI:

InChI=1/C18H19N3OS/c1-14-4-2-5-15(10-14)11-17(22)21-9-8-20-18(21)23-13-16-6-3-7-19-12-16/h2-7,10,12H,8-9,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9059 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -4.14893	SlogP: 3.33049	Reactive groups: 0

Topological Properties
Globularity: 0.121833	Sterimol/B1: 2.31501	Sterimol/B2: 4.0941	Sterimol/B3: 6.0582
Sterimol/B4: 8.16731	Sterimol/L: 14.9802

Surface and Volume Properties
Accessible surface: 599.298	Positive charged surface: 414.725	Negative charged surface: 184.573	Volume: 315.625
Hydrophobic surface: 521.872	Hydrophilic surface: 77.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.