MMsINC Database Search


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MMsINC code: MMs00495700

Type: Neutral
Formula: C₁₃H₁₈ClN₃S

SMILES:

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

InChI:

InChI=1/C13H18ClN3S/c1-3-9-13(4-2)15-12(18)17(16-13)11-7-5-10(14)6-8-11/h5-8,16H,3-4,9H2,1-2H3,(H,15,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4788 kcal/mol

Physical Properties
Molecular Weight: 283.827 g/mol	logS: -4.7484	SlogP: 3.4455	Reactive groups: 0

Topological Properties
Globularity: 0.138098	Sterimol/B1: 2.4199	Sterimol/B2: 3.46444	Sterimol/B3: 5.04397
Sterimol/B4: 8.2844	Sterimol/L: 13.8865

Surface and Volume Properties
Accessible surface: 501.259	Positive charged surface: 261.714	Negative charged surface: 239.545	Volume: 270
Hydrophobic surface: 370.891	Hydrophilic surface: 130.368

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.