MMsINC Database Search


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MMsINC code: MMs01468236

Type: Neutral
Formula: C₁₄H₁₇ClN₄OS

SMILES:

Clc1ccc(cc1)-c1nnc(SCC(=O)NC(C)C)n1C

InChI:

InChI=1/C14H17ClN4OS/c1-9(2)16-12(20)8-21-14-18-17-13(19(14)3)10-4-6-11(15)7-5-10/h4-7,9H,8H2,1-3H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3081 kcal/mol

Physical Properties
Molecular Weight: 324.836 g/mol	logS: -5.74747	SlogP: 3.1114	Reactive groups: 0

Topological Properties
Globularity: 0.0181776	Sterimol/B1: 2.41918	Sterimol/B2: 3.0446	Sterimol/B3: 3.95959
Sterimol/B4: 5.04885	Sterimol/L: 20.0987

Surface and Volume Properties
Accessible surface: 575.437	Positive charged surface: 324.44	Negative charged surface: 250.998	Volume: 297.25
Hydrophobic surface: 419.692	Hydrophilic surface: 155.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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.