MMsINC Database Search


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MMsINC code: MMs01410652

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S₂

SMILES:

Clc1cc(NC(=O)CSc2ncnc3sc(cc23)CC)ccc1OC

InChI:

InChI=1/C17H16ClN3O2S2/c1-3-11-7-12-16(19-9-20-17(12)25-11)24-8-15(22)21-10-4-5-14(23-2)13(18)6-10/h4-7,9H,3,8H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9409 kcal/mol

Physical Properties
Molecular Weight: 393.919 g/mol	logS: -7.18159	SlogP: 4.64647	Reactive groups: 0

Topological Properties
Globularity: 0.0204621	Sterimol/B1: 2.45187	Sterimol/B2: 2.78729	Sterimol/B3: 3.86286
Sterimol/B4: 8.5512	Sterimol/L: 18.9028

Surface and Volume Properties
Accessible surface: 648.488	Positive charged surface: 385.787	Negative charged surface: 256.462	Volume: 342.125
Hydrophobic surface: 477.33	Hydrophilic surface: 171.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.