MMsINC Database Search


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MMsINC code: MMs00776467

Type: Neutral
Formula: C₁₀H₁₃ClN₂S

SMILES:

Clc1ccc(cc1)CNC(=S)NCC

InChI:

InChI=1/C10H13ClN2S/c1-2-12-10(14)13-7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1373 kcal/mol

Physical Properties
Molecular Weight: 228.747 g/mol	logS: -3.65037	SlogP: 2.5904	Reactive groups: 1

Topological Properties
Globularity: 0.0865662	Sterimol/B1: 2.60774	Sterimol/B2: 3.61014	Sterimol/B3: 3.65198
Sterimol/B4: 5.69179	Sterimol/L: 15.5471

Surface and Volume Properties
Accessible surface: 451.55	Positive charged surface: 242.4	Negative charged surface: 209.15	Volume: 216.25
Hydrophobic surface: 330.176	Hydrophilic surface: 121.374

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.