MMsINC Database Search


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MMsINC code: MMs00809662

Type: Neutral
Formula: C₁₅H₁₇IN₂OS

SMILES:

Ic1cc2c(N=C(SCCCC)N(CC=C)C2=O)cc1

InChI:

InChI=1/C15H17IN2OS/c1-3-5-9-20-15-17-13-7-6-11(16)10-12(13)14(19)18(15)8-4-2/h4,6-7,10H,2-3,5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3487 kcal/mol

Physical Properties
Molecular Weight: 400.284 g/mol	logS: -5.66525	SlogP: 4.4538	Reactive groups: 0

Topological Properties
Globularity: 0.0389211	Sterimol/B1: 2.91852	Sterimol/B2: 3.12172	Sterimol/B3: 5.93913
Sterimol/B4: 6.77827	Sterimol/L: 16.4169

Surface and Volume Properties
Accessible surface: 582.091	Positive charged surface: 316.307	Negative charged surface: 265.784	Volume: 304.625
Hydrophobic surface: 441.509	Hydrophilic surface: 140.582

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.