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MMsINC code: MMs01067056

Type: Ionized
Formula: C₂₀H₃₀N₃O₂S+

SMILES:

S1CC(N(C(=O)CC)C12CC[NH+](CC2)C)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C20H29N3O2S/c1-5-18(24)23-17(13-26-20(23)6-8-22(4)9-7-20)19(25)21-16-11-14(2)10-15(3)12-16/h10-12,17H,5-9,13H2,1-4H3,(H,21,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2119 kcal/mol

Physical Properties
Molecular Weight: 376.545 g/mol	logS: -4.43308	SlogP: 1.60074	Reactive groups: 0

Topological Properties
Globularity: 0.143428	Sterimol/B1: 2.07338	Sterimol/B2: 2.10275	Sterimol/B3: 7.72493
Sterimol/B4: 8.27667	Sterimol/L: 17.6239

Surface and Volume Properties
Accessible surface: 651.351	Positive charged surface: 475.158	Negative charged surface: 176.193	Volume: 380.625
Hydrophobic surface: 527.482	Hydrophilic surface: 123.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01067055
CHEMDIV-ZINC06943546