MMsINC Database Search


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MMsINC code: MMs02131318

Type: Neutral
Formula: C₉H₁₁Cl₂N₃S

SMILES:

Clc1c(NC(=S)NN(C)C)cccc1Cl

InChI:

InChI=1/C9H11Cl2N3S/c1-14(2)13-9(15)12-7-5-3-4-6(10)8(7)11/h3-5H,1-2H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1058 kcal/mol

Physical Properties
Molecular Weight: 264.18 g/mol	logS: -3.70471	SlogP: 2.7564	Reactive groups: 0

Topological Properties
Globularity: 0.0678539	Sterimol/B1: 2.13448	Sterimol/B2: 3.60005	Sterimol/B3: 5.07489
Sterimol/B4: 5.35957	Sterimol/L: 12.5568

Surface and Volume Properties
Accessible surface: 448.747	Positive charged surface: 237.794	Negative charged surface: 210.954	Volume: 223.125
Hydrophobic surface: 367.345	Hydrophilic surface: 81.402

Pharmacophoric Properties
Hydrogen bond donors: 2	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.