MMsINC Database Search


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MMsINC code: MMs03687992

Type: Neutral
Formula: C₁₁H₁₆ClN₃S

SMILES:

Clc1ncc(cc1)CNC(=S)NC(C)(C)C

InChI:

InChI=1/C11H16ClN3S/c1-11(2,3)15-10(16)14-7-8-4-5-9(12)13-6-8/h4-6H,7H2,1-3H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0528 kcal/mol

Physical Properties
Molecular Weight: 257.789 g/mol	logS: -3.35791	SlogP: 2.764	Reactive groups: 1

Topological Properties
Globularity: 0.0939647	Sterimol/B1: 2.49166	Sterimol/B2: 3.39399	Sterimol/B3: 4.6575
Sterimol/B4: 4.82195	Sterimol/L: 15.5186

Surface and Volume Properties
Accessible surface: 482.429	Positive charged surface: 270.27	Negative charged surface: 212.159	Volume: 242.375
Hydrophobic surface: 329.055	Hydrophilic surface: 153.374

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.