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MMsINC code: MMs01214702

Type: Neutral
Formula: C₂₀H₃₀N₃O₃S+

SMILES:

S1CC(=O)N(CC[NH+]2CCN(CC2)C(=O)C(C)C)C1c1ccccc1OC

InChI:

InChI=1/C20H29N3O3S/c1-15(2)19(25)22-11-8-21(9-12-22)10-13-23-18(24)14-27-20(23)16-6-4-5-7-17(16)26-3/h4-7,15,20H,8-14H2,1-3H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4361 kcal/mol

Physical Properties
Molecular Weight: 392.544 g/mol	logS: -2.99667	SlogP: 0.7478	Reactive groups: 0

Topological Properties
Globularity: 0.0928452	Sterimol/B1: 4.22691	Sterimol/B2: 4.24925	Sterimol/B3: 4.87672
Sterimol/B4: 6.04803	Sterimol/L: 18.373

Surface and Volume Properties
Accessible surface: 685.585	Positive charged surface: 501.891	Negative charged surface: 183.693	Volume: 391
Hydrophobic surface: 525.335	Hydrophilic surface: 160.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01214703
COMGENEX-ZINC06836018