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MMsINC code: MMs02988147

Type: Ionized
Formula: C₂₀H₃₁ClN₃S+

SMILES:

Clc1cc(NC(=S)N2CCC([NH+](C)C3CCCCCC3)CC2)ccc1

InChI:

InChI=1/C20H30ClN3S/c1-23(18-9-4-2-3-5-10-18)19-11-13-24(14-12-19)20(25)22-17-8-6-7-16(21)15-17/h6-8,15,18-19H,2-5,9-14H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2941 kcal/mol

Physical Properties
Molecular Weight: 381.008 g/mol	logS: -5.92231	SlogP: 3.7387	Reactive groups: 0

Topological Properties
Globularity: 0.0983425	Sterimol/B1: 2.23069	Sterimol/B2: 3.34937	Sterimol/B3: 6.45224
Sterimol/B4: 7.29877	Sterimol/L: 18.0614

Surface and Volume Properties
Accessible surface: 645.333	Positive charged surface: 419.075	Negative charged surface: 226.259	Volume: 384.75
Hydrophobic surface: 542.04	Hydrophilic surface: 103.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02988146
PUBCHEM-ZINC03060977