MMsINC Database Search


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MMsINC code: MMs00830514

Type: Neutral
Formula: C₁₆H₁₃ClN₂S

SMILES:

Clc1ccc(cc1)CSc1nc(c2c(n1)cccc2)C

InChI:

InChI=1/C16H13ClN2S/c1-11-14-4-2-3-5-15(14)19-16(18-11)20-10-12-6-8-13(17)9-7-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4335 kcal/mol

Physical Properties
Molecular Weight: 300.813 g/mol	logS: -6.57314	SlogP: 5.15032	Reactive groups: 0

Topological Properties
Globularity: 0.0492769	Sterimol/B1: 2.35759	Sterimol/B2: 3.6186	Sterimol/B3: 3.61898
Sterimol/B4: 7.66619	Sterimol/L: 17.2903

Surface and Volume Properties
Accessible surface: 536.217	Positive charged surface: 258.479	Negative charged surface: 272.428	Volume: 279.75
Hydrophobic surface: 466.686	Hydrophilic surface: 69.531

Pharmacophoric Properties
Hydrogen bond donors: 0	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.