MMsINC Database Search


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MMsINC code: MMs02135573

Type: Neutral
Formula: C₁₄H₉Cl₂N₃S

SMILES:

Clc1cc(cc(Cl)c1)-c1nc(ccn1)-c1nc(sc1)C

InChI:

InChI=1/C14H9Cl2N3S/c1-8-18-13(7-20-8)12-2-3-17-14(19-12)9-4-10(15)6-11(16)5-9/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4885 kcal/mol

Physical Properties
Molecular Weight: 322.219 g/mol	logS: -5.66788	SlogP: 4.88232	Reactive groups: 0

Topological Properties
Globularity: 0.0037116	Sterimol/B1: 2.19234	Sterimol/B2: 2.51204	Sterimol/B3: 5.23987
Sterimol/B4: 5.61594	Sterimol/L: 16.4122

Surface and Volume Properties
Accessible surface: 529.165	Positive charged surface: 220.051	Negative charged surface: 304.064	Volume: 270
Hydrophobic surface: 495.837	Hydrophilic surface: 33.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.