MMsINC Database Search


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MMsINC code: MMs00096618

Type: Neutral
Formula: C₁₈H₂₁ClN₃S+

SMILES:

Clc1ccc(NC(=S)N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C18H20ClN3S/c19-16-6-8-17(9-7-16)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6009 kcal/mol

Physical Properties
Molecular Weight: 346.906 g/mol	logS: -5.30031	SlogP: 2.7039	Reactive groups: 0

Topological Properties
Globularity: 0.123232	Sterimol/B1: 3.46669	Sterimol/B2: 3.66942	Sterimol/B3: 4.09514
Sterimol/B4: 8.35265	Sterimol/L: 15.0296

Surface and Volume Properties
Accessible surface: 603.825	Positive charged surface: 335.187	Negative charged surface: 268.638	Volume: 337.25
Hydrophobic surface: 502.747	Hydrophilic surface: 101.078

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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Ions/Tautomers related molecules

MMs00096619
ASINEX-ZINC00239066