MMsINC Database Search


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MMsINC code: MMs00631185

Type: Neutral
Formula: C₁₄H₁₈ClN₃OS

SMILES:

Clc1cccc(NC(=S)NC(=O)CC)c1N1CCCC1

InChI:

InChI=1/C14H18ClN3OS/c1-2-12(19)17-14(20)16-11-7-5-6-10(15)13(11)18-8-3-4-9-18/h5-7H,2-4,8-9H2,1H3,(H2,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.218 kcal/mol

Physical Properties
Molecular Weight: 311.837 g/mol	logS: -4.47367	SlogP: 3.1632	Reactive groups: 0

Topological Properties
Globularity: 0.0749741	Sterimol/B1: 3.42159	Sterimol/B2: 3.44189	Sterimol/B3: 5.47326
Sterimol/B4: 5.57249	Sterimol/L: 15.376

Surface and Volume Properties
Accessible surface: 528.427	Positive charged surface: 316.71	Negative charged surface: 211.718	Volume: 284.5
Hydrophobic surface: 404.932	Hydrophilic surface: 123.495

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.