MMsINC Database Search


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MMsINC code: MMs01452725

Type: Neutral
Formula: C₁₇H₁₄ClN₃OS₂

SMILES:

Clc1ccc(nc1)NC(=O)C(Sc1scc(n1)-c1ccccc1)C

InChI:

InChI=1/C17H14ClN3OS2/c1-11(16(22)21-15-8-7-13(18)9-19-15)24-17-20-14(10-23-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9595 kcal/mol

Physical Properties
Molecular Weight: 375.904 g/mol	logS: -6.38388	SlogP: 4.9778	Reactive groups: 0

Topological Properties
Globularity: 0.0141975	Sterimol/B1: 2.36271	Sterimol/B2: 2.7499	Sterimol/B3: 4.08609
Sterimol/B4: 5.59103	Sterimol/L: 21.3744

Surface and Volume Properties
Accessible surface: 613.263	Positive charged surface: 290.568	Negative charged surface: 322.695	Volume: 329.5
Hydrophobic surface: 492.108	Hydrophilic surface: 121.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.