MMsINC Database Search


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MMsINC code: MMs00098161

Type: Neutral
Formula: C₁₁H₁₃IN₂S

SMILES:

Ic1ccccc1NC(=S)NCC(C)=C

InChI:

InChI=1/C11H13IN2S/c1-8(2)7-13-11(15)14-10-6-4-3-5-9(10)12/h3-6H,1,7H2,2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0814 kcal/mol

Physical Properties
Molecular Weight: 332.209 g/mol	logS: -4.14953	SlogP: 3.1537	Reactive groups: 0

Topological Properties
Globularity: 0.0454125	Sterimol/B1: 2.86341	Sterimol/B2: 3.62407	Sterimol/B3: 4.5676
Sterimol/B4: 4.80338	Sterimol/L: 14.3007

Surface and Volume Properties
Accessible surface: 476.422	Positive charged surface: 225.714	Negative charged surface: 250.709	Volume: 241.375
Hydrophobic surface: 359.986	Hydrophilic surface: 116.436

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