MMsINC Database Search


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MMsINC code: MMs03916177

Type: Neutral
Formula: C₂₃H₂₃N₂S₂-

SMILES:

S1c2c(N(CC)[C-]1\C=C\C=C\C=C\1/Sc3c(N/1CC)cccc3)cccc2

InChI:

InChI=1/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q-1/b6-5+,17-7+,22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.439 kcal/mol

Physical Properties
Molecular Weight: 391.583 g/mol	logS: -7.42315	SlogP: 6.69409	Reactive groups: 0

Topological Properties
Globularity: 0.0138497	Sterimol/B1: 2.03281	Sterimol/B2: 2.57475	Sterimol/B3: 4.5327
Sterimol/B4: 7.69804	Sterimol/L: 21.6001

Surface and Volume Properties
Accessible surface: 686.633	Positive charged surface: 373.727	Negative charged surface: 312.905	Volume: 388.875
Hydrophobic surface: 532.569	Hydrophilic surface: 154.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	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.