MMsINC Database Search


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MMsINC code: MMs02713300

Type: Neutral
Formula: C₁₄H₉Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1-c1nc(sc1)Nc1cccnc1

InChI:

InChI=1/C14H9Cl2N3S/c15-9-3-4-11(12(16)6-9)13-8-20-14(19-13)18-10-2-1-5-17-7-10/h1-8H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6578 kcal/mol

Physical Properties
Molecular Weight: 322.219 g/mol	logS: -5.08219	SlogP: 5.2555	Reactive groups: 0

Topological Properties
Globularity: 0.0496702	Sterimol/B1: 2.85951	Sterimol/B2: 3.30785	Sterimol/B3: 4.25761
Sterimol/B4: 4.65256	Sterimol/L: 17.5452

Surface and Volume Properties
Accessible surface: 512.763	Positive charged surface: 244.894	Negative charged surface: 267.869	Volume: 269.25
Hydrophobic surface: 460.116	Hydrophilic surface: 52.647

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

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

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Ions/Tautomers related molecules: no related molecules available.