MMsINC Database Search


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MMsINC code: MMs02160174

Type: Neutral
Formula: C₁₀H₁₃ClN₂S

SMILES:

Clc1ccc(NC(=S)NCCC)cc1

InChI:

InChI=1/C10H13ClN2S/c1-2-7-12-10(14)13-9-5-3-8(11)4-6-9/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)=55.8455 kcal/mol

Physical Properties
Molecular Weight: 228.747 g/mol	logS: -3.9081	SlogP: 3.0364	Reactive groups: 0

Topological Properties
Globularity: 0.0295862	Sterimol/B1: 2.64024	Sterimol/B2: 3.03421	Sterimol/B3: 3.46355
Sterimol/B4: 4.20663	Sterimol/L: 15.9058

Surface and Volume Properties
Accessible surface: 446.831	Positive charged surface: 243.788	Negative charged surface: 203.043	Volume: 212.875
Hydrophobic surface: 332.585	Hydrophilic surface: 114.246

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.