MMsINC Database Search


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MMsINC code: MMs01426891

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂S

SMILES:

Clc1cc2N=C(SC(C(=O)N)C)N(C3CCCCC3)C(=O)c2cc1

InChI:

InChI=1/C17H20ClN3O2S/c1-10(15(19)22)24-17-20-14-9-11(18)7-8-13(14)16(23)21(17)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,19,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.384 kcal/mol

Physical Properties
Molecular Weight: 365.885 g/mol	logS: -5.9445	SlogP: 3.723	Reactive groups: 0

Topological Properties
Globularity: 0.101804	Sterimol/B1: 2.48589	Sterimol/B2: 4.63817	Sterimol/B3: 4.81075
Sterimol/B4: 8.81511	Sterimol/L: 13.4962

Surface and Volume Properties
Accessible surface: 582.494	Positive charged surface: 342.425	Negative charged surface: 240.069	Volume: 325.875
Hydrophobic surface: 424.851	Hydrophilic surface: 157.643

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.