MMsINC Database Search


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MMsINC code: MMs02151914

Type: Neutral
Formula: C₁₈H₁₇ClN₄OS

SMILES:

Clc1ccccc1NC(=S)NC=1C(=O)N(N(C)C=1C)c1ccccc1

InChI:

InChI=1/C18H17ClN4OS/c1-12-16(21-18(25)20-15-11-7-6-10-14(15)19)17(24)23(22(12)2)13-8-4-3-5-9-13/h3-11H,1-2H3,(H2,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.151 kcal/mol

Physical Properties
Molecular Weight: 372.88 g/mol	logS: -5.83555	SlogP: 3.7515	Reactive groups: 0

Topological Properties
Globularity: 0.0674846	Sterimol/B1: 2.14333	Sterimol/B2: 3.61646	Sterimol/B3: 5.28554
Sterimol/B4: 9.08766	Sterimol/L: 16.5639

Surface and Volume Properties
Accessible surface: 605.532	Positive charged surface: 323.752	Negative charged surface: 281.78	Volume: 335.25
Hydrophobic surface: 512.356	Hydrophilic surface: 93.176

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.