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CHEMDIV-ZINC06943631

MMsINC code: MMs01067100

Type: Ionized
Formula: C₂₁H₃₂N₃O₂S+

SMILES:

S1CC(N(C(=O)CC)C12CC[NH+](CC2)C)C(=O)NCc1ccc(cc1)CC

InChI:

InChI=1/C21H31N3O2S/c1-4-16-6-8-17(9-7-16)14-22-20(26)18-15-27-21(24(18)19(25)5-2)10-12-23(3)13-11-21/h6-9,18H,4-5,10-15H2,1-3H3,(H,22,26)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4455 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.572 g/mol	logS: -4.41842	SlogP: 1.49037	Reactive groups: 0

Topological Properties
Globularity: 0.0542713	Sterimol/B1: 3.19449	Sterimol/B2: 3.77539	Sterimol/B3: 4.67318
Sterimol/B4: 6.62747	Sterimol/L: 20.6774

Surface and Volume Properties
Accessible surface: 690.934	Positive charged surface: 509.7	Negative charged surface: 181.234	Volume: 397.625
Hydrophobic surface: 529.537	Hydrophilic surface: 161.397

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:

MMs01067099
CHEMDIV-ZINC06943631