MMsINC Database Search


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MMsINC code: MMs00718284

Type: Neutral
Formula: C₁₀H₁₃ClN₂S

SMILES:

Clc1cc(NC(=S)NCCC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1992 kcal/mol

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

Topological Properties
Globularity: 0.0305529	Sterimol/B1: 2.67253	Sterimol/B2: 3.07127	Sterimol/B3: 3.6301
Sterimol/B4: 4.2985	Sterimol/L: 15.1361

Surface and Volume Properties
Accessible surface: 456.818	Positive charged surface: 247.181	Negative charged surface: 209.637	Volume: 213.25
Hydrophobic surface: 342.113	Hydrophilic surface: 114.705

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.