MMsINC Database Search


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MMsINC code: MMs00635631

Type: Neutral
Formula: C₉H₁₁ClN₂S

SMILES:

Clc1cc(C)c(NC(=S)NC)cc1

InChI:

InChI=1/C9H11ClN2S/c1-6-5-7(10)3-4-8(6)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1867 kcal/mol

Physical Properties
Molecular Weight: 214.72 g/mol	logS: -3.53959	SlogP: 2.56462	Reactive groups: 0

Topological Properties
Globularity: 0.0467988	Sterimol/B1: 1.969	Sterimol/B2: 2.66947	Sterimol/B3: 3.25897
Sterimol/B4: 6.76506	Sterimol/L: 13.3012

Surface and Volume Properties
Accessible surface: 408.509	Positive charged surface: 226.237	Negative charged surface: 182.271	Volume: 195.75
Hydrophobic surface: 319.368	Hydrophilic surface: 89.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.