MMsINC Database Search


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MMsINC code: MMs02932796

Type: Ionized
Formula: C₁₄H₂₃ClN₃S+

SMILES:

Clc1cc(NC(=S)NCCC[NH+](CC)CC)ccc1

InChI:

InChI=1/C14H22ClN3S/c1-3-18(4-2)10-6-9-16-14(19)17-13-8-5-7-12(15)11-13/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H2,16,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8443 kcal/mol

Physical Properties
Molecular Weight: 300.878 g/mol	logS: -4.10881	SlogP: 1.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0393633	Sterimol/B1: 2.29961	Sterimol/B2: 2.38978	Sterimol/B3: 5.57611
Sterimol/B4: 6.49123	Sterimol/L: 17.4461

Surface and Volume Properties
Accessible surface: 593.308	Positive charged surface: 362.422	Negative charged surface: 230.885	Volume: 305.75
Hydrophobic surface: 445.313	Hydrophilic surface: 147.995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02932795
PUBCHEM-ZINC02824999