MMsINC Database Search


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MMsINC code: MMs03232561

Type: Neutral
Formula: C₁₉H₂₃N₃S

SMILES:

S(C(n1nnc2c1cccc2)(Cc1ccccc1)CC(C)C)C

InChI:

InChI=1/C19H23N3S/c1-15(2)13-19(23-3,14-16-9-5-4-6-10-16)22-18-12-8-7-11-17(18)20-21-22/h4-12,15H,13-14H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.99 kcal/mol

Physical Properties
Molecular Weight: 325.48 g/mol	logS: -5.4873	SlogP: 5.04737	Reactive groups: 0

Topological Properties
Globularity: 0.375644	Sterimol/B1: 2.22055	Sterimol/B2: 4.7655	Sterimol/B3: 5.02151
Sterimol/B4: 7.66417	Sterimol/L: 14.3617

Surface and Volume Properties
Accessible surface: 546.326	Positive charged surface: 304.566	Negative charged surface: 241.76	Volume: 329.375
Hydrophobic surface: 460.116	Hydrophilic surface: 86.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.