MMsINC Database Search


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MMsINC code: MMs03339350

Type: Neutral
Formula: C₂₃H₂₄N₂S

SMILES:

S=C(N(Cc1ccccc1)Cc1ccccc1)NC(C)c1ccccc1

InChI:

InChI=1/C23H24N2S/c1-19(22-15-9-4-10-16-22)24-23(26)25(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-16,19H,17-18H2,1H3,(H,24,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6655 kcal/mol

Physical Properties
Molecular Weight: 360.525 g/mol	logS: -6.58283	SlogP: 5.9528	Reactive groups: 0

Topological Properties
Globularity: 0.169093	Sterimol/B1: 2.48125	Sterimol/B2: 5.89321	Sterimol/B3: 6.22225
Sterimol/B4: 7.57718	Sterimol/L: 14.27

Surface and Volume Properties
Accessible surface: 626.952	Positive charged surface: 333.275	Negative charged surface: 293.677	Volume: 375.375
Hydrophobic surface: 552.882	Hydrophilic surface: 74.07

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