MMsINC Database Search


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MMsINC code: MMs00623468

Type: Neutral
Formula: C₁₁H₁₄ClN₃S

SMILES:

Clc1ccc(N2NC(NC2=S)(CC)C)cc1

InChI:

InChI=1/C11H14ClN3S/c1-3-11(2)13-10(16)15(14-11)9-6-4-8(12)5-7-9/h4-7,14H,3H2,1-2H3,(H,13,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1917 kcal/mol

Physical Properties
Molecular Weight: 255.773 g/mol	logS: -4.03141	SlogP: 2.6653	Reactive groups: 0

Topological Properties
Globularity: 0.0996825	Sterimol/B1: 3.40626	Sterimol/B2: 3.62312	Sterimol/B3: 4.49539
Sterimol/B4: 4.95148	Sterimol/L: 14.4293

Surface and Volume Properties
Accessible surface: 459.047	Positive charged surface: 225.559	Negative charged surface: 233.489	Volume: 233.5
Hydrophobic surface: 323.601	Hydrophilic surface: 135.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.