MMsINC Database Search


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MMsINC code: MMs01661858

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂S₂

SMILES:

Clc1ccc(NC(=S)Nc2ccc(cc2C)C)cc1S(=O)(=O)N(C)C

InChI:

InChI=1/C17H20ClN3O2S2/c1-11-5-8-15(12(2)9-11)20-17(24)19-13-6-7-14(18)16(10-13)25(22,23)21(3)4/h5-10H,1-4H3,(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.565 kcal/mol

Physical Properties
Molecular Weight: 397.951 g/mol	logS: -5.75093	SlogP: 4.01604	Reactive groups: 0

Topological Properties
Globularity: 0.102393	Sterimol/B1: 2.51669	Sterimol/B2: 3.14235	Sterimol/B3: 5.53894
Sterimol/B4: 7.25559	Sterimol/L: 17.221

Surface and Volume Properties
Accessible surface: 623.127	Positive charged surface: 369.865	Negative charged surface: 253.262	Volume: 348.5
Hydrophobic surface: 498.238	Hydrophilic surface: 124.889

Pharmacophoric Properties
Hydrogen bond donors: 2	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.