MMsINC Database Search


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MMsINC code: MMs02138862

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₃S+

SMILES:

Clc1cc(NC(=S)NC(=[NH2+])c2ccccc2)ccc1Cl

InChI:

InChI=1/C14H11Cl2N3S/c15-11-7-6-10(8-12(11)16)18-14(20)19-13(17)9-4-2-1-3-5-9/h1-8H,(H3,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.995 kcal/mol

Physical Properties
Molecular Weight: 325.243 g/mol	logS: -6.46331	SlogP: 2.4857	Reactive groups: 0

Topological Properties
Globularity: 0.036652	Sterimol/B1: 2.88302	Sterimol/B2: 2.91134	Sterimol/B3: 3.87995
Sterimol/B4: 5.9072	Sterimol/L: 17.2524

Surface and Volume Properties
Accessible surface: 544.864	Positive charged surface: 230.8	Negative charged surface: 314.064	Volume: 285.125
Hydrophobic surface: 418.882	Hydrophilic surface: 125.982

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

MMs02138863
MAYBRIDGE-ZINC00138506