MMsINC Database Search


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MMsINC code: MMs03237368

Type: Neutral
Formula: C₁₈H₂₉N₂PS

SMILES:

S=P(N(CC)CC)(\C=C\1/N(c2c(cccc2)C/1(C)C)C)CC

InChI:

InChI=1/C18H29N2PS/c1-7-20(8-2)21(22,9-3)14-17-18(4,5)15-12-10-11-13-16(15)19(17)6/h10-14H,7-9H2,1-6H3/b17-14-/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.236 kcal/mol

Physical Properties
Molecular Weight: 336.484 g/mol	logS: -3.75732	SlogP: 5.0116	Reactive groups: 0

Topological Properties
Globularity: 0.153472	Sterimol/B1: 2.8258	Sterimol/B2: 2.98536	Sterimol/B3: 5.79305
Sterimol/B4: 6.70811	Sterimol/L: 14.7015

Surface and Volume Properties
Accessible surface: 563.127	Positive charged surface: 369.504	Negative charged surface: 193.624	Volume: 345.25
Hydrophobic surface: 440.818	Hydrophilic surface: 122.309

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