MMsINC Database Search


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MMsINC code: MMs00176476

Type: Neutral
Formula: C₁₄H₁₀ClN₃S

SMILES:

Clc1cc(Nc2scc(n2)-c2ccncc2)ccc1

InChI:

InChI=1/C14H10ClN3S/c15-11-2-1-3-12(8-11)17-14-18-13(9-19-14)10-4-6-16-7-5-10/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3823 kcal/mol

Physical Properties
Molecular Weight: 287.774 g/mol	logS: -4.3479	SlogP: 4.6021	Reactive groups: 0

Topological Properties
Globularity: 0.016872	Sterimol/B1: 2.12034	Sterimol/B2: 2.61368	Sterimol/B3: 3.77925
Sterimol/B4: 5.22142	Sterimol/L: 16.2363

Surface and Volume Properties
Accessible surface: 497.552	Positive charged surface: 258.419	Negative charged surface: 239.133	Volume: 256.125
Hydrophobic surface: 440.835	Hydrophilic surface: 56.717

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.