MMsINC Database Search


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MMsINC code: MMs03882540

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃S

SMILES:

Clc1cc(NC(=S)NNc2ccccc2)ccc1Cl

InChI:

InChI=1/C13H11Cl2N3S/c14-11-7-6-10(8-12(11)15)16-13(19)18-17-9-4-2-1-3-5-9/h1-8,17H,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.468 kcal/mol

Physical Properties
Molecular Weight: 312.224 g/mol	logS: -5.45299	SlogP: 4.3069	Reactive groups: 0

Topological Properties
Globularity: 0.0178708	Sterimol/B1: 2.72762	Sterimol/B2: 3.20811	Sterimol/B3: 4.45407
Sterimol/B4: 4.9426	Sterimol/L: 17.3911

Surface and Volume Properties
Accessible surface: 523.582	Positive charged surface: 202.438	Negative charged surface: 321.144	Volume: 266.375
Hydrophobic surface: 422.51	Hydrophilic surface: 101.072

Pharmacophoric Properties
Hydrogen bond donors: 3	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.