MMsINC Database Search


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MMsINC code: MMs02160879

Type: Neutral
Formula: C₁₁H₁₀ClN₃OS

SMILES:

Clc1ccc(N2C(=O)NN=C2SCC=C)cc1

InChI:

InChI=1/C11H10ClN3OS/c1-2-7-17-11-14-13-10(16)15(11)9-5-3-8(12)4-6-9/h2-6H,1,7H2,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8111 kcal/mol

Physical Properties
Molecular Weight: 267.74 g/mol	logS: -4.3434	SlogP: 3.0598	Reactive groups: 0

Topological Properties
Globularity: 0.0941955	Sterimol/B1: 3.14905	Sterimol/B2: 3.48803	Sterimol/B3: 3.50622
Sterimol/B4: 6.95054	Sterimol/L: 13.93

Surface and Volume Properties
Accessible surface: 475.66	Positive charged surface: 220.652	Negative charged surface: 255.009	Volume: 232.5
Hydrophobic surface: 289.203	Hydrophilic surface: 186.457

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