MMsINC Database Search


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MMsINC code: MMs02108246

Type: Neutral
Formula: C₉H₇Cl₂N₃S

SMILES:

Clc1cc(N2C=NN(C)C2=S)ccc1Cl

InChI:

InChI=1/C9H7Cl2N3S/c1-13-9(15)14(5-12-13)6-2-3-7(10)8(11)4-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1606 kcal/mol

Physical Properties
Molecular Weight: 260.148 g/mol	logS: -4.55887	SlogP: 2.9734	Reactive groups: 0

Topological Properties
Globularity: 0.0813772	Sterimol/B1: 3.51634	Sterimol/B2: 3.6438	Sterimol/B3: 3.96897
Sterimol/B4: 4.31459	Sterimol/L: 13.5429

Surface and Volume Properties
Accessible surface: 431.019	Positive charged surface: 193.601	Negative charged surface: 237.418	Volume: 211.125
Hydrophobic surface: 323.644	Hydrophilic surface: 107.375

Pharmacophoric Properties
Hydrogen bond donors: 0	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.